OSM docking.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "5f16bd76",
   "metadata": {},
   "source": [
    "# Docking OSM 4 compounds to PfATP4 "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "619929bb",
   "metadata": {},
   "source": [
    "## Procedure overview"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "36397817",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 158,
   "id": "aa874a2d",
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit.Chem.rdmolfiles import MolToPDBFile\n",
    "from rdkit.Chem.rdmolfiles import MolFromPDBFile\n",
    "from rdkit.Chem.rdMolDescriptors import CalcNumRotatableBonds\n",
    "\n",
    "from scipy.spatial import distance_matrix\n",
    "\n",
    "import MDAnalysis as mda\n",
    "import os, os.path\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e5d07c78",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "## Ligand preparation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 275,
   "id": "b30657c1",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 276,
   "id": "aec6419a",
   "metadata": {
    "hidden": true,
    "scrolled": false
   },
   "outputs": [],
   "source": [
    "# Update doc string\n",
    "def prepare_ligands(csv_file_name,  pH, header_len=1, output_dir='', delim=',') -> list:\n",
    "\n",
    "    \"\"\"\n",
    "    Takes a csv file of smiles, generates 3d coordinates,\n",
    "    protonates, and outputs a pdbqt file for each of the\n",
    "    compounds therein. \n",
    "    \n",
    "    \n",
    "    \n",
    "    csv_file_name (str): File path to a csv file that contains three cols of molecule ID, smiles str, and IC50 values.\n",
    "    \n",
    "    header_len (int): num of rows to skip in the csv file\n",
    "    \n",
    "    pH (float): pH that the compounds will be protonated at.\n",
    "    \n",
    "    output_dir (str): str appended to the produced file name so output files can be conveniently stored in an\n",
    "                        output directory\n",
    "    \n",
    "    delim (str): delimeter used in the csv file\n",
    "    \n",
    "    \n",
    "    \n",
    "    returns: list of strs of the produced pdbqt file's paths\n",
    "    \n",
    "    \n",
    "    \"\"\"\n",
    "    \n",
    "    out_pdbqts = []\n",
    "    \n",
    "    print(csv_file_name)\n",
    "    \n",
    "    with open(csv_file_name, 'r') as csv:\n",
    "        \n",
    "        \n",
    "        for entry in csv.readlines()[header_len:]:\n",
    "            \n",
    "\n",
    "            ID, smiles, IC50 = entry.split(delim)[:3]\n",
    "            \n",
    "            # Convert smiles str to 3D coordinates\n",
    "            mol = Chem.MolFromSmiles(smiles)\n",
    "            mol = Chem.AddHs(mol)\n",
    "            AllChem.EmbedMolecule(mol)\n",
    "            \n",
    "    \n",
    "            # Ouput coords to pdb\n",
    "            pdb_name = f\"{output_dir}/{ID}.pdb\"\n",
    "            MolToPDBFile(mol, pdb_name)\n",
    "            \n",
    "#             print(pdb_name)\n",
    "            # Protonate according to pH\n",
    "            ! obabel {pdb_name} -pH {pH} -O {pdb_name}\n",
    "            \n",
    "            \n",
    "            # Also create a pdbqt for vina\n",
    "            pdbqt_str = pdb_name + 'qt'\n",
    "            ! obabel {pdb_name} -pH {pH} -O {pdbqt_str}\n",
    "            \n",
    "            \n",
    "            out_pdbqts.append(pdbqt_str)\n",
    "#             print()\n",
    "            \n",
    "    return out_pdbqts\n",
    "        \n",
    "        \n",
    "        "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 277,
   "id": "73702828",
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "# Input parameters\n",
    "pH = 7.15 # https://doi.org/10.1111/j.1462-5822.2006.00847.x"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 278,
   "id": "3d7c2e05",
   "metadata": {
    "hidden": true,
    "scrolled": true
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   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "osm_allmolecules.csv\n",
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    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[12:59:46] UFFTYPER: Unrecognized atom type: S_6+6 (1)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
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    },
    {
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     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[13:01:04] UFFTYPER: Unrecognized atom type: S_6+6 (21)\n"
     ]
    },
    {
     "name": "stdout",
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      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "osm_newcandidates.csv\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n",
      "1 molecule converted\n"
     ]
    }
   ],
   "source": [
    "# Takes about a minute to run\n",
    "osm_all = prepare_ligands('osm_allmolecules.csv', pH, output_dir='Docking_allcompounds/Ligands/')\n",
    "osm_new = prepare_ligands('osm_newcandidates.csv', pH, output_dir='Docking_newcandidates/Ligands/')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1fc0f796",
   "metadata": {
    "hidden": true
   },
   "source": [
    "The UFFTYPER warning that appears for some molecules is in regard to the universal forcefield not having a particular atom type. Scouting on line, the program might htne choose a different atom type which may or may not be suitable. Ideally I would check through all mol that have this warning, but how do I catch it?\n",
    "\n",
    "Note 1: Obabel pdbqt conversion doesn't work with vina for some reason so I use mdanalysis"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 279,
   "id": "eb1edf6f",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "num of all compounds: 387\tnum of new candidates: 9\n"
     ]
    }
   ],
   "source": [
    "print(f\"num of all compounds: {len(osm_all)}\\tnum of new candidates: {len(osm_new)}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "60a376b8",
   "metadata": {
    "hidden": true
   },
   "source": [
    "### Finding longest and most flexible compounds"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7d602fea",
   "metadata": {
    "hidden": true
   },
   "source": [
    "The docking requires that I specify the size of the search box, and how exhaustively it should search within that box. \n",
    "- The box size should be able to fit the longest molecule. For this I will calculate the furthest distance between atoms in the 3d conformation. This will not take changes of conformation into account, so I'll add a healthy buffer to ensure it all fits \n",
    "- To determine which exhaustiveness to use I will calculate the maximum number of rotatable bonds in the dataset. The compound with the most will then be ran at different levels of exhaustiveness to determine which allows for convergence. As convergence is more difficult the greater the number of degrees of freedom, if the compound with the most rotatable bonds is able to converge at that particular Ex, than so should the rest. Vina does extend the search depending on the DoF but I don't trust it so we'll go with what works for the most Dof molecule"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 280,
   "id": "70918bf0",
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "all_compounds = osm_all + osm_new"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 281,
   "id": "1b1d4db1",
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "pdbs_rotbonds = {}\n",
    "pdbs_length = {}\n",
    "\n",
    "for pdbqt in all_compounds:\n",
    "    \n",
    "    pdb_name = pdbqt[:-2]\n",
    "    mol = MolFromPDBFile(pdb_name)\n",
    "    \n",
    "    # Calc rotatable bonds\n",
    "    n_rotbonds = CalcNumRotatableBonds(mol)\n",
    "    pdbs_rotbonds[pdb_name] = n_rotbonds\n",
    "    \n",
    "    \n",
    "    # Calc largest length in mol\n",
    "    position_array = mol.GetConformers()[0].GetPositions()\n",
    "    distances = distance_matrix(position_array, position_array)\n",
    "    max_len = np.max(distances)\n",
    "    pdbs_length[pdb_name] = max_len\n",
    "    \n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 282,
   "id": "196fddc6",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Docking_allcompounds/Ligands//OSM-E-21.pdb is the longest at 19.472221778728795 A\n",
      "and has 5 rotatable bonds\n"
     ]
    }
   ],
   "source": [
    "# Find longest\n",
    "longest_mol = max(pdbs_length, key=pdbs_length.get)\n",
    "longest_dist = pdbs_length[longest_mol]\n",
    "print(f\"{longest_mol} is the longest at {longest_dist} A\")\n",
    "print(f\"and has {pdbs_rotbonds[longest_mol]} rotatable bonds\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 283,
   "id": "94310983",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Docking_allcompounds/Ligands//OSM-S-639.pdb has the most rotatable bonds at 14 bonds\n",
      "and is 17.421442563691446 A long\n"
     ]
    }
   ],
   "source": [
    "# Find floppiest\n",
    "floppiest_mol = max(pdbs_rotbonds, key=pdbs_rotbonds.get)\n",
    "most_rotatable_bonds = pdbs_rotbonds[floppiest_mol]\n",
    "print(f\"{floppiest_mol} has the most rotatable bonds at {most_rotatable_bonds} bonds\")\n",
    "print(f\"and is {pdbs_length[floppiest_mol]} A long\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 284,
   "id": "0af85a62",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 1.0, 'Histogram of molecule lengths')"
      ]
     },
     "execution_count": 284,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.hist(pdbs_length.values(), bins=np.arange(7, 20))\n",
    "plt.title(f\"Histogram of molecule lengths\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 285,
   "id": "9aa181d6",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 1.0, 'Histogram of number of rotatable bonds')"
      ]
     },
     "execution_count": 285,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.hist(pdbs_rotbonds.values(), bins=np.arange(0, 16))\n",
    "plt.title(f\"Histogram of number of rotatable bonds\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "cbecb420",
   "metadata": {
    "hidden": true
   },
   "source": [
    "Note that with each run, the predicted longest molecules changes. I suspect this is because a slightly different conformation is predicted each time. The difference doesn't seem to be greater than 1 A and in rounding up the box size in section 1.3, these molecules should still all be well accomadated within the search space"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c83ab19b",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "## Receptor preparation"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0c4a7563",
   "metadata": {
    "hidden": true
   },
   "source": [
    "The structure file PFATP4_3temp_116_end_relaxed_model_1.pdb, which was produced by Erisilia was downloaded from their github https://github.com/ersilia-os/osm-pfatp4-structure\n",
    "This structure was produced with colabfold and MM2seq MSA. It has a pLDDT of XX, which is the highest achieved with colabfold and produced good results in [Qui et al 2022] "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "65768568",
   "metadata": {
    "hidden": true
   },
   "source": [
    "File was renamed to PFATP4_Ersilia_WT.pdb for convenience"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2ad7a955",
   "metadata": {
    "hidden": true
   },
   "source": [
    "To perform the G358S mutation, the structure file was submitted to CharmmGui's pdb reader\n",
    "- all 1149 residues were selected\n",
    "- hydrogen coordinates were preserved\n",
    "- As the first 115 residues were trimmed, the resid is offset by 115. As such G358's resid within the file was 243, and this was the res selected to perform mutagenesis on\n",
    "- No protonations added as pH is essentially neutral, so defaults are probably fine [And ithink charges are handled by VIna anyway]\n",
    "- Disulfides were added to Cysteines 1003-1015 and 921 and-942 (index 1). Note that Cys 1100-1112 are also in close proximity but not such that VMD thought there would be a bond. Could be a real disulfide but it looks buried, so its not something consequential for the static docking here, but could be important if we proceed with molecular dynamics simulations\n",
    "- Pdb was downloaded and saved as PFATP4_Ersilia_G358S.pdb\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "6211d6e9",
   "metadata": {
    "hidden": true
   },
   "source": [
    "The dimensions of a search space / box must be specified. As this series of docking runs is only to ascertain whether the G358S mutant might effect the binding of the compounds, our box will only encompass the space surrounding the G358. The longest molecule in the dataset is 18.6 A (As determined in section 1.2.1). And so the box size will be large enough to fit this molecule. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 220,
   "id": "7077512b",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "box center: [-23.78727967 -11.67114386   6.62036549]\t box_length: 39.63935165968283\n"
     ]
    }
   ],
   "source": [
    "# Here I will calculate suitable box dimensions based on the coordinates of the G358\n",
    "# and the size of the longest molecule\n",
    "\n",
    "# Get center of mass of G358 - this will be the box center\n",
    "u = mda.Universe('receptor_prep/PFATP4_Ersilia_WT.pdb')\n",
    "g358 = u.select_atoms('resid 243') \n",
    "g358_com = g358.center_of_mass()\n",
    "\n",
    "# The box shall be a cube of sides length longest molecule * 2 so it fits in either direction\n",
    "box_len = longest_dist * 2 \n",
    "\n",
    "\n",
    "# I'll round up to 40 for cleanliness and good luck\n",
    "print(f\"box center: {g358_com}\\t box_length: {box_len}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5929bea3",
   "metadata": {
    "hidden": true
   },
   "source": [
    "Next I will visually confirm that these coordinates and box size makes sense using the Autodock tools GUI as well as generating the required .pdbqt for docking. The screenshot below shows the position and size of the box in relation to the pfatp4 structure. G358 is shown in vdw representation. I've rounded the coordinates to int for simplicity"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8f1c5408",
   "metadata": {
    "hidden": true
   },
   "source": [
    "![pfatp4_box](pfatp4_OSM-docking_box-visual.png)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2584c55e",
   "metadata": {
    "hidden": true
   },
   "source": [
    "And the side view ..."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ec686850",
   "metadata": {
    "hidden": true
   },
   "source": [
    "![pfatp4_box_side](pfatp4_OSM-docking_box-visual_side.png)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d1d87e67",
   "metadata": {
    "hidden": true
   },
   "source": [
    "This box size should be more than enough, and may infact be unneccessarily large. We'll see if we have convergence issues. Otherwise, the official box parameters are (in Angstrom):  \n",
    "\n",
    "    x center: -24\n",
    "    y center: -12\n",
    "    z center: 7\n",
    "    \n",
    "    box length: 40 \n",
    "    "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d26be852",
   "metadata": {
    "hidden": true
   },
   "source": [
    "Note that the protein is not aligned along any of the axises so the search space is angled. This is fine for a small box but if we do a full blind search in future, we might need to align the protein along an axis"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "463a6b85",
   "metadata": {},
   "source": [
    "## Convergence test"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0286119b",
   "metadata": {},
   "source": [
    "It is important that the docking is able to sufficiently sample the search space we have just defined. To determine that an exhaustiveness is enough to do just that I will run a number of increasing exhauustivenesses with three replicates. The lowest Ex where all three replicates have the same (generally considered to be an RMSD < 2) top pose is the Ex I will use for the rest of the dataset. This will only be performed for the molecule with the most number of rotatable bonds. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "325ce542",
   "metadata": {},
   "source": [
    "### Directory setup"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 236,
   "id": "3de30f0d",
   "metadata": {},
   "outputs": [],
   "source": [
    "from itertools import product\n",
    "import sys, os, os.path \n",
    "from subprocess import call"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 286,
   "id": "65decae6",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_convergence-test\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_convergence-test"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 287,
   "id": "9dd81bee",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Ensure that file paths correspond to where the files are located in relation to the parent folder of the \n",
    "# docking runs. i.e Docking_convergence-test in this case\n",
    "\n",
    "methods = ['ADV']\n",
    "receptors = ['Receptors/PFATP4_Ersilia_WT.pdbqt']\n",
    "ligands = [floppiest_mol.split('/', maxsplit=1)[-1]+'qt']\n",
    "boxes = ['BC']\n",
    "exs = [2**i for i in range(3, 10)]\n",
    "reps = range(3)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8c382f2c",
   "metadata": {},
   "source": [
    "Don't forget to copy floppiest mol .pdbqt over to Ligands/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 294,
   "id": "0abaafed",
   "metadata": {},
   "outputs": [],
   "source": [
    "def name_dir(method, receptor, ligand, box, ex, rep):\n",
    "    \n",
    "    rec = receptor.rsplit('/')[-1].rsplit('.', maxsplit=1)[0].split('_')[-1]\n",
    "    lig = ligand.rsplit('/')[-1].rsplit('.', maxsplit=1)[0]\n",
    "    \n",
    "    name = f'DockingRun_{method}_{rec}_{lig}_box-{box}_ex-{ex}_rep-{rep}'\n",
    "    \n",
    "    return name\n",
    "    \n",
    "\n",
    "\n",
    "def setup_folder(method, receptor, ligand, box, ex, rep, dirname_func=None, overwrite=False):\n",
    "    \n",
    "    # Create the direcotry name\n",
    "    dirname = dirname_func(method, receptor, ligand, box, ex, rep)\n",
    "\n",
    "    \n",
    "    # Check if it already exists and skip it if not overwriting\n",
    "    if os.path.isdir(dirname) and not overwrite:\n",
    "        print(f\"{dirname} already created, skipping... \")\n",
    "        return None\n",
    "    \n",
    "    # Try creating the directory. If it already exists delete it\n",
    "    try:\n",
    "        os.mkdir(dirname)\n",
    "    except FileExistsError:\n",
    "        call(f'rm -r {dirname}', shell=True)\n",
    "        os.mkdir(dirname)\n",
    "    \n",
    "    \n",
    "    # Find the lig name from the ligand file path\n",
    "    # The default behaviour is to output where the ligand is saved. Since I use the same file\n",
    "    # for all this would mean in the Ligands dir, overwriting all results\n",
    "    \n",
    "    ligname = ligand.rsplit('/')[-1].rsplit('.', maxsplit=1)[0]\n",
    "    \n",
    "\n",
    "    # Replace placeholder values in config file and copy to corresponding dir\n",
    "    call(f\"cp config_template.txt {dirname}/config.txt\", shell=True)\n",
    "    call(f\"sed -i 's@LIGAND@../{ligand}@' {dirname}/config.txt \", shell=True)\n",
    "    call(f\"sed -i 's@RECEPTOR@../{receptor}@' {dirname}/config.txt \", shell=True)\n",
    "    call(f\"sed -i 's@EX@{ex}@' {dirname}/config.txt \", shell=True)\n",
    "    call(f\"sed -i 's@LIGNAME@{ligname}_out.pdbqt@' {dirname}/config.txt \", shell=True)\n",
    "\n",
    "    # Create empty file to hold the docking log contents\n",
    "    open(f'{dirname}/log.txt', 'w').close()\n",
    "    \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 295,
   "id": "158ff67a",
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "# Create the directories for the convergence run\n",
    "parameter_combinations = product(methods, receptors, ligands, boxes, exs, reps)\n",
    "for param in parameter_combinations:\n",
    "#     print(param)\n",
    "    setup_folder(*param, dirname_func=name_dir, overwrite=True)\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 290,
   "id": "fddfc081",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "config_template.txt\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-128_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-128_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-128_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-16_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-16_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-16_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-256_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-256_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-256_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-32_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-32_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-32_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-512_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-512_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-512_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-64_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-64_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-64_rep-2\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-8_rep-0\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-8_rep-1\r\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-8_rep-2\r\n",
      "Ligands\r\n",
      "Receptors\r\n",
      "run_rep.sh\r\n"
     ]
    }
   ],
   "source": [
    "# Confirm creation\n",
    "!ls"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1b8ba3e3",
   "metadata": {},
   "source": [
    "Directories were copied over to the supercomputer (Gadi @NCI Australia), and ran there."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0f560e3d",
   "metadata": {},
   "source": [
    "Times:"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "cee21961",
   "metadata": {},
   "source": [
    "### Convergence / Reproducibility Analysis"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "944df2ed",
   "metadata": {},
   "source": [
    "To determine which Ex is most appropriate I will calculate the RMSD of the top pose of each of the replicates to each other."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 659,
   "id": "937bc61f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_convergence-test\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_convergence-test/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 644,
   "id": "50f6467f",
   "metadata": {},
   "outputs": [],
   "source": [
    "from spyrmsd.rmsd import symmrmsd\n",
    "from spyrmsd import io"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 643,
   "id": "06054b5e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[8, 16, 32, 64, 128, 256, 512]"
      ]
     },
     "execution_count": 643,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Exes = [2**i for i in range(3, 10)]\n",
    "Exes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 690,
   "id": "2d69267b",
   "metadata": {},
   "outputs": [],
   "source": [
    "ex_graphing = []\n",
    "rmsds_graphing = []\n",
    "averages = []\n",
    "for ex in Exes:\n",
    "    \n",
    "    # get files for that ex\n",
    "    toppose_files = glob(f'DockingRun*ex-{ex}*/*out_ligand_1.pdbqt')\n",
    "    \n",
    "    # find unique pose file pairs, so no RMSD values are duplicates\n",
    "    toppose_pairs = set()\n",
    "    for i in toppose_files:\n",
    "        for j in toppose_files:\n",
    "            pair = frozenset([i,j])\n",
    "            if len(pair) == 2:\n",
    "                toppose_pairs.add(pair)\n",
    "    \n",
    "    \n",
    "    # Calculate the rmsd\n",
    "    rmsds = []\n",
    "    for pair in toppose_pairs:\n",
    "        pair = list(pair)\n",
    "        pose1 = io.loadmol(pair[0])\n",
    "        pose2 = io.loadmol(pair[1])\n",
    "        \n",
    "        rmsd = symmrmsd(pose1.coordinates, pose2.coordinates,\n",
    "                            pose1.atomicnums, pose2.atomicnums,\n",
    "                            pose1.adjacency_matrix, pose2.adjacency_matrix)\n",
    "        \n",
    "        rmsds_graphing.append(rmsd)\n",
    "        rmsds.append(rmsd)\n",
    "        ex_graphing.append(ex)\n",
    "    \n",
    "    averages.append(np.mean(rmsds))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 700,
   "id": "23afd2a8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.legend.Legend at 0x7f00384d37f0>"
      ]
     },
     "execution_count": 700,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 1080x720 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.figure(figsize=(15,10))\n",
    "plt.scatter(ex_graphing, rmsds_graphing)\n",
    "plt.plot(Exes, averages, color='orange', label='Mean rmsd')\n",
    "plt.title('Reproducibility of top poses across exhaustivenesses')\n",
    "plt.xticks(Exes)\n",
    "plt.xlabel('Exhaustiveness')\n",
    "plt.ylabel('RMSD of replicates top poses to each other (A)')\n",
    "plt.legend()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "75e4d3b1",
   "metadata": {},
   "source": [
    "To determine which exhaustiveness would give reproducible results, we ran 5 replicates at exhaustivenesses increasing exponentially from 8 to 512. The RMSD of the top poses from each of the replicates for a particular Ex, was calculated between each other.  Exhaustiveness is the number of independent searches performed over the search space. \n",
    "\n",
    "The mean rmsd drops rapidly after 8 ex, and more ex does not lead to any significant improvements after 16. All values are below and RMSD of 2, indicating that the same pose is being reproduced. Therefore, we will run the following docking simulations with an Ex of 16. This calculation takes around 12 seconds per ligand. This performance is sufficient to effectively dock the entire dataset of compounds."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "98de8036",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "id": "7501dce5",
   "metadata": {},
   "source": [
    "## Docking setup of all compounds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 701,
   "id": "51eeb1e3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_allcompounds\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_allcompounds/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 702,
   "id": "27cf1a59",
   "metadata": {},
   "outputs": [],
   "source": [
    "methods = ['ADV']\n",
    "receptors = ['Receptors/PFATP4_Ersilia_WT.pdbqt', 'Receptors/PFATP4_Ersilia_G358S.pdbqt']\n",
    "ligands = osm_all\n",
    "boxes = ['BC']\n",
    "exs = [16]\n",
    "reps = range(1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 704,
   "id": "228288a6",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-380.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-380_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-201.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-201_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-202.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-202_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-189.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-189_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-366.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-366_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-206.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-206_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-410.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-410_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-411.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-411_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-412.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-412_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-391.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-391_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-392.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-392_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-393.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-393_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-394.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-394_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-395.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-395_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-396.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-396_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-397.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-397_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-398.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-398_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-399.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-399_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-400.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-400_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-401.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-401_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-402.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-402_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-403.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-403_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-404.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-404_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-405.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-405_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-406.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-406_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-408.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-408_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-407.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-407_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-415.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-415_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-409.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-409_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-414.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-414_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-413.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-413_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-416.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-416_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-417.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-417_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-418.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-418_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-419.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-419_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-421.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-421_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-420.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-420_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-422.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-422_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-423.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-423_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-430.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-430_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-431.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-431_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-494.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-494_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-495.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-495_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-496.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-496_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-432.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-432_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-503.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-503_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-504.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-504_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-505.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-505_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-510.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-510_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-506.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-506_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-507.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-507_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-508.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-508_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-509.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-509_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-433.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-433_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-497.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-497_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-498.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-498_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-499.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-499_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-500.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-500_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-501.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-501_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-502.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-502_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-328.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-328_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-442.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-442_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-511.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-511_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-512.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-512_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-513.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-513_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-514.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-514_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-515.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-515_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-517.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-517_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-522.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-522_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-523.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-523_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-524.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-524_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-525.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-525_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-526.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-526_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-527.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-527_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-528.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-528_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-529.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-529_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-530.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-530_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-518.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-518_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-519.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-519_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-520.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-520_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-521.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-521_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-531.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-531_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-532.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-532_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-533.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-533_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-535.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-535_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-536.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-536_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-537.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-537_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-538.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-538_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-542.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-542_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-543.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-543_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-544.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-544_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-545.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-545_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-546.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-546_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-547.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-547_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-548.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-548_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-549.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-549_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-550.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-550_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-551.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-551_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-552.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-552_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-553.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-553_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-557.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-557_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-486.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-486_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-554.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-554_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-555.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-555_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-556.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-556_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-558.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-558_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-559.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-559_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-560.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-560_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-561.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-561_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-562.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-562_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-563.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-563_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-565.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-565_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-566.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-566_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-567.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-567_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-568.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-568_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-569.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-569_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-581.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-581_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-582.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-582_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-583.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-583_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-584.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-584_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-585.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-585_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-570.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-570_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-571.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-571_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-572.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-572_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-573.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-573_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-574.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-574_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-575.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-575_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-576.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-576_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-577.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-577_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-564.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-564_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-578.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-578_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-579.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-579_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-580.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-580_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-591.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-591_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-589.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-589_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-588.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-588_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-638.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-638_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-631.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-631_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-637.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-637_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-539.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-539_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-608.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-608_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-607.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-607_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-635.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-635_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-586.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-586_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-636.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-636_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-623.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-623_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-624.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-624_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-626.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-626_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-609.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-609_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-621.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-621_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-622.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-622_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-625.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-625_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-627.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-627_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-628.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-628_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-629.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-629_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-630.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-630_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-632.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-632_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-633.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-633_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-639.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-639_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-2.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-2_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-4.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-4_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-5.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-5_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-6.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-6_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-7.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-7_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-8.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-8_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-9.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-9_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-10.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-10_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-11.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-11_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-12.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-12_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-690.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-690_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-14.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-14_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-666.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-666_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-670.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-670_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-668.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-668_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-669.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-669_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-672.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-672_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-673.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-673_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-675.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-675_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-676.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-676_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-651.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-651_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-662.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-662_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-693.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-693_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-687.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-687_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-694.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-694_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-689.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-689_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-678.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-678_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-683.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-683_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-685.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-685_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-691.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-691_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-680.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-680_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-692.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-692_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-15.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-15_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-16.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-16_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-17.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-17_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-18.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-18_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-19.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-19_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-20.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-20_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-48.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-48_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-49.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-49_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-272.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-272_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-293.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-293_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-054.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-054_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-007.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-007_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-084.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-084_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-064.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-064_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-019.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-019_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-045.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-045_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-176.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-176_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-091.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-091_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-079.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-079_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-090.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-090_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-077.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-077_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-177.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-177_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-178.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-178_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-017.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-017_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-179.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-179_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-035.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-035_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-056.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-056_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-049.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-049_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-180.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-180_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-181.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-181_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-185.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-185_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-094.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-094_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-182.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-182_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-184.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-184_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-186.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-186_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-055.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-055_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-082.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-082_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-051.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-051_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-021.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-021_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-062.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-062_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-092.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-092_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-183.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-183_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-036.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-036_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-011.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-011_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-072.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-072_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-065.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-065_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-078.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-078_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-083.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-083_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-093.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-093_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-016.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-016_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-063.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-063_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-012.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-012_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-069.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-069_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-516.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-516_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-218.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-218_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-053.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-053_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-031.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-031_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-014.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-014_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-367.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-367_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-047.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-047_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-002.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-002_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-022.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-022_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-377.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-377_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-005.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-005_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-089.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-089_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-067.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-067_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-018.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-018_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-020.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-020_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-379.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-379_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-080.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-080_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-066.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-066_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-050.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-050_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-175.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-175_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-001.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-001_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-024.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-024_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-381.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-381_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-075.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-075_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-030.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-030_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-033.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-033_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-048.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-048_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-028.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-028_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-010.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-010_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-026.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-026_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-060.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-060_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-057.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-057_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-074.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-074_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-015.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-015_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-013.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-013_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-085.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-085_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-088.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-088_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-009.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-009_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-052.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-052_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-076.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-076_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-086.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-086_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-029.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-029_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-037.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-037_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-044.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-044_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-068.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-068_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-039.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-039_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-043.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-043_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-042.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-042_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-087.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-087_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-025.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-025_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-081.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-081_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-070.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-070_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-059.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-059_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-390.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-390_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-040.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-040_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-032.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-032_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-004.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-004_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-058.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-058_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-038.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-038_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-006.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-006_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-046.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-046_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-003.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-003_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-027.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-027_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-034.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-034_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-008.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-008_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-041.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-041_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-073.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-X-073_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-204.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-204_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-254.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-254_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-265.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-265_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-258.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-258_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-255.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-255_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-256.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-256_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-257.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-257_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-259.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-259_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-260.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-260_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-262.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-262_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-263.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-263_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-271.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-271_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-275.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-275_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-276.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-276_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-277.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-277_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-278.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-278_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-279.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-279_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-280.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-280_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-281.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-281_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-283.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-283_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-291.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-291_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-292.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-292_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-294.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-294_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-295.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-295_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-296.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-296_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-297.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-297_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-298.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-298_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-299.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-299_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-300.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-300_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-301.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-301_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-346.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-346_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-347.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-347_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-348.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-348_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-349.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-349_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-350.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-350_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-351.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-351_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-352.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-352_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-13.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-13_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-353.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-353_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-359.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-359_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-360.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-360_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-361.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-361_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-363.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-363_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-362.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-362_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-365.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-365_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-364.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-364_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-368.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-368_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-369_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-370.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-370_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-371.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-371_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-372.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-372_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-373.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-373_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-374.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-374_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-375.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-375_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-388.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-388_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-387.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-387_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-378.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-378_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-376.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-376_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-382.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-382_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-383.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-383_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-384.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-384_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-385.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-385_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-386.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-386_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-389.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-389_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-21.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-E-21_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-22.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-E-22_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-187.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-187_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-208.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-208_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-10.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-10_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-3.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-3_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-4.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-4_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-5.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-5_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-6.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-6_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-7.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-7_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-8.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-8_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-9.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-W-9_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-380.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-380_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-201.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-201_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-202.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-202_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-189.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-189_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-366.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-366_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-206.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-206_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-410.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-410_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-411.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-411_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-412.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-412_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-391.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-391_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-392.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-392_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-393.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-393_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-394.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-394_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-395.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-395_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-396.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-396_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-397.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-397_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-398.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-398_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-399.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-399_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-400.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-400_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-401.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-401_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-402.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-402_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-403.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-403_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-404.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-404_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-405.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-405_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-406.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-406_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-408.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-408_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-407.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-407_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-415.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-415_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-409.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-409_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-414.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-414_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-413.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-413_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-416.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-416_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-417.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-417_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-418.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-418_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-419.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-419_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-421.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-421_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-420.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-420_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-422.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-422_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-423.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-423_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-430.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-430_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-431.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-431_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-494.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-494_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-495.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-495_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-496.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-496_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-432.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-432_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-503.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-503_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-504.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-504_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-505.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-505_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-510.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-510_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-506.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-506_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-507.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-507_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-508.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-508_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-509.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-509_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-433.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-433_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-497.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-497_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-498.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-498_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-499.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-499_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-500.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-500_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-501.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-501_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-502.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-502_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-328.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-328_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-442.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-442_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-511.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-511_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-512.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-512_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-513.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-513_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-514.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-514_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-515.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-515_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-517.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-517_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-522.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-522_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-523.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-523_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-524.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-524_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-525.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-525_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-526.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-526_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-527.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-527_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-528.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-528_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-529.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-529_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-530.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-530_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-518.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-518_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-519.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-519_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-520.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-520_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-521.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-521_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-531.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-531_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-532.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-532_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-533.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-533_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-535.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-535_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-536.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-536_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-537.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-537_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-538.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-538_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-542.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-542_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-543.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-543_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-544.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-544_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-545.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-545_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-546.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-546_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-547.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-547_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-548.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-548_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-549.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-549_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-550.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-550_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-551.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-551_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-552.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-552_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-553.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-553_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-557.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-557_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-486.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-486_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-554.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-554_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-555.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-555_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-556.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-556_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-558.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-558_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-559.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-559_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-560.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-560_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-561.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-561_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-562.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-562_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-563.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-563_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-565.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-565_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-566.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-566_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-567.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-567_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-568.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-568_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-569.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-569_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-581.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-581_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-582.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-582_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-583.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-583_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-584.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-584_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-585.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-585_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-570.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-570_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-571.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-571_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-572.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-572_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-573.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-573_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-574.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-574_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-575.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-575_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-576.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-576_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-577.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-577_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-564.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-564_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-578.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-578_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-579.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-579_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-580.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-580_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-591.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-591_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-589.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-589_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-588.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-588_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-638.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-638_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-631.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-631_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-637.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-637_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-539.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-539_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-608.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-608_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-607.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-607_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-635.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-635_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-586.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-586_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-636.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-636_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-623.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-623_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-624.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-624_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-626.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-626_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-609.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-609_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-621.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-621_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-622.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-622_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-625.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-625_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-627.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-627_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-628.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-628_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-629.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-629_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-630.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-630_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-632.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-632_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-633.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-633_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-639.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-639_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-2.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-2_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-4.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-4_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-5.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-5_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-6.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-6_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-7.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-7_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-8.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-8_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-9.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-9_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-10.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-10_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-11.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-11_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-12.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-12_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-690.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-690_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-14.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-14_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-666.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-666_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-670.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-670_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-668.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-668_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-669.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-669_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-672.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-672_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-673.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-673_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-675.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-675_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-676.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-676_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-651.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-651_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-662.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-662_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-693.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-693_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-687.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-687_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-694.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-694_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-689.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-689_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-678.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-678_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-683.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-683_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-685.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-685_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-691.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-691_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-680.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-680_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-692.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-692_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-15.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-15_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-16.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-16_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-17.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-17_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-18.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-18_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-19.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-19_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-20.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-20_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-48.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-48_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-49.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-49_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-272.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-272_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-293.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-293_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-054.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-054_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-007.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-007_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-084.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-084_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-064.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-064_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-019.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-019_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-045.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-045_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-176.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-176_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-091.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-091_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-079.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-079_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-090.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-090_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-077.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-077_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-177.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-177_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-178.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-178_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-017.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-017_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-179.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-179_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-035.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-035_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-056.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-056_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-049.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-049_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-180.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-180_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-181.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-181_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-185.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-185_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-094.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-094_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-182.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-182_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-184.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-184_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-186.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-186_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-055.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-055_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-082.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-082_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-051.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-051_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-021.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-021_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-062.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-062_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-092.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-092_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-183.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-183_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-036.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-036_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-011.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-011_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-072.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-072_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-065.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-065_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-078.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-078_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-083.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-083_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-093.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-093_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-016.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-016_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-063.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-063_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-012.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-012_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-069.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-069_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-516.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-516_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-218.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-218_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-053.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-053_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-031.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-031_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-014.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-014_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-367.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-367_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-047.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-047_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-002.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-002_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-022.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-022_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-377.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-377_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-005.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-005_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-089.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-089_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-067.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-067_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-018.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-018_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-020.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-020_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-379.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-379_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-080.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-080_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-066.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-066_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-050.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-050_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-175.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-175_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-001.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-001_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-024.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-024_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-381.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-381_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-075.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-075_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-030.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-030_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-033.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-033_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-048.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-048_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-028.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-028_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-010.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-010_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-026.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-026_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-060.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-060_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-057.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-057_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-074.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-074_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-015.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-015_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-013.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-013_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-085.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-085_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-088.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-088_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-009.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-009_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-052.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-052_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-076.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-076_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-086.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-086_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-029.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-029_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-037.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-037_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-044.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-044_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-068.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-068_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-039.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-039_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-043.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-043_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-042.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-042_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-087.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-087_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-025.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-025_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-081.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-081_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-070.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-070_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-059.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-059_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-390.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-390_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-040.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-040_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-032.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-032_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-004.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-004_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-058.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-058_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-038.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-038_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-006.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-006_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-046.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-046_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-003.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-003_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-027.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-027_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-034.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-034_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-008.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-008_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-041.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-041_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-073.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-X-073_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-204.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-204_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-254.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-254_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-265.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-265_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-258.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-258_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-255.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-255_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-256.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-256_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-257.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-257_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-259.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-259_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-260.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-260_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-262.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-262_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-263.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-263_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-271.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-271_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-275.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-275_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-276.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-276_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-277.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-277_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-278.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-278_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-279.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-279_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-280.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-280_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-281.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-281_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-283.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-283_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-291.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-291_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-292.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-292_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-294.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-294_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-295.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-295_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-296.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-296_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-297.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-297_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-298.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-298_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-299.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-299_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-300.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-300_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-301.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-301_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-346.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-346_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-347.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-347_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-348.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-348_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-349.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-349_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-350.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-350_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-351.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-351_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-352.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-352_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-13.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-13_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-353.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-353_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-359.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-359_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-360.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-360_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-361.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-361_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-363.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-363_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-362.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-362_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-365.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-365_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-364.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-364_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-368.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-368_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-369_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-370.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-370_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-371.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-371_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-372.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-372_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-373.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-373_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-374.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-374_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-375.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-375_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-388.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-388_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-387.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-387_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-378.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-378_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-376.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-376_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-382.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-382_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-383.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-383_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-384.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-384_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-385.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-385_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-386.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-386_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-389.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-389_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-21.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-E-21_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-22.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-E-22_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-187.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-187_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-208.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-208_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-10.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-10_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-3.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-3_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-4.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-4_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-5.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-5_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-6.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-6_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-7.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-7_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-8.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-8_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-9.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-W-9_box-BC_ex-16_rep-0 already created, skipping... \n"
     ]
    }
   ],
   "source": [
    "# Create dirs\n",
    "parameter_combinations = product(methods, receptors, ligands, boxes, exs, reps)\n",
    "for param in parameter_combinations:\n",
    "    print(param)\n",
    "    setup_folder(*param, dirname_func=name_dir, overwrite=False)\n",
    "    "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "80aee08a",
   "metadata": {},
   "source": [
    "## Docking setup of new candidates"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 705,
   "id": "d21bd767",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_newcandidates\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_newcandidates/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 707,
   "id": "42af9595",
   "metadata": {},
   "outputs": [],
   "source": [
    "methods = ['ADV']\n",
    "receptors = ['Receptors/PFATP4_Ersilia_WT.pdbqt', 'Receptors/PFATP4_Ersilia_G358S.pdbqt']\n",
    "ligands = osm_new\n",
    "boxes = ['BC']\n",
    "exs = [16]\n",
    "reps = range(1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 708,
   "id": "3ed327b0",
   "metadata": {
    "collapsed": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-75.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-75_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-70.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-70_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OMS-LO-74.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OMS-LO-74_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-71.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-71_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-73.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-73_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-72.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-72_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-76.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-76_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-77.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-LO-77_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_newcandidates/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_WT_OSM-S-369_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-75.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-75_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-70.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-70_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OMS-LO-74.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OMS-LO-74_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-71.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-71_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-73.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-73_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-72.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-72_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-76.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-76_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-LO-77.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-LO-77_box-BC_ex-16_rep-0 already created, skipping... \n",
      "('ADV', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_newcandidates/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "DockingRun_ADV_G358S_OSM-S-369_box-BC_ex-16_rep-0 already created, skipping... \n"
     ]
    }
   ],
   "source": [
    "# Create dirs\n",
    "parameter_combinations = product(methods, receptors, ligands, boxes, exs, reps)\n",
    "for param in parameter_combinations:\n",
    "    print(param)\n",
    "    setup_folder(*param, dirname_func=name_dir, overwrite=False)\n",
    "    "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4ac3cdf0",
   "metadata": {},
   "source": [
    "## Docking setup of all compounds using Gnina"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1049,
   "id": "caf7f09b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_Gnina_allcompounds\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_Gnina_allcompounds/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1050,
   "id": "38639eb1",
   "metadata": {},
   "outputs": [],
   "source": [
    "methods = ['GNINA']\n",
    "receptors = ['Receptors/PFATP4_Ersilia_WT.pdbqt', 'Receptors/PFATP4_Ersilia_G358S.pdbqt']\n",
    "ligands = osm_all\n",
    "boxes = ['BC']\n",
    "exs = [16]\n",
    "reps = range(1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1051,
   "id": "da960ca5",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-380.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-201.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-202.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-189.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-366.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-206.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-410.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-411.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-412.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-391.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-392.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-393.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-394.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-395.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-396.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-397.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-398.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-399.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-400.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-401.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-402.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-403.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-404.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-405.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-406.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-408.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-407.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-415.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-409.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-414.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-413.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-416.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-417.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-418.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-419.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-421.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-420.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-422.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-423.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-430.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-431.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-494.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-495.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-496.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-432.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-503.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-504.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-505.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-510.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-506.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-507.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-508.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-509.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-433.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-497.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-498.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-499.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-500.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-501.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-502.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-328.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-442.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-511.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-512.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-513.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-514.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-515.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-517.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-522.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-523.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-524.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-525.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-526.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-527.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-528.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-529.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-530.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-518.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-519.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-520.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-521.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-531.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-532.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-533.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-535.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-536.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-537.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-538.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-542.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-543.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-544.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-545.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-546.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-547.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-548.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-549.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-550.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-551.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-552.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-553.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-557.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-486.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-554.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-555.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-556.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-558.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-559.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-560.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-561.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-562.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-563.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-565.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-566.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-567.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-568.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-569.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-581.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-582.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-583.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-584.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-585.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-570.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-571.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-572.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-573.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-574.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-575.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-576.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-577.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-564.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-578.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-579.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-580.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-591.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-589.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-588.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-638.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-631.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-637.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-539.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-608.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-607.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-635.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-586.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-636.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-623.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-624.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-626.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-609.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-621.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-622.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-625.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-627.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-628.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-629.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-630.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-632.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-633.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-639.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-2.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-4.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-5.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-6.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-7.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-8.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-9.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-10.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-12.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-672.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-673.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-676.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-662.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-687.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-689.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-683.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-685.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-691.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-680.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-692.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-15.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-16.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-17.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-18.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-19.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-20.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-48.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-49.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-272.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-293.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-054.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-007.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-084.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-064.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-019.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-045.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-091.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-079.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-177.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-178.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-017.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-179.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-035.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-056.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-049.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-180.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-181.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-185.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-094.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-182.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-184.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-186.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-055.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-082.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-051.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-021.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-062.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-092.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-183.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-036.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-011.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-072.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-065.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-078.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-083.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-093.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-016.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-063.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-028.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-010.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-026.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-060.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-057.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-074.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-015.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-013.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-085.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-088.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-009.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-052.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-076.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-086.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-029.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-037.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-044.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-068.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-039.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-043.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-042.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-087.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-025.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-081.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-070.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-059.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-390.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-040.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-032.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-004.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-058.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-038.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-006.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-046.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-003.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-027.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-034.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-008.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-041.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-073.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-204.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-254.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-265.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-258.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-255.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-256.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-257.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-259.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-260.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-262.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-263.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-271.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-275.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-276.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-277.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-278.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-279.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-280.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-281.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-283.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-291.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-292.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-294.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-295.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-296.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-297.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-298.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-299.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-300.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-301.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-346.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-347.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-348.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-349.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-350.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-351.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-352.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-13.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-353.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-359.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-360.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-361.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-363.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-362.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-365.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-364.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-368.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-370.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-371.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-372.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-373.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-374.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-375.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-388.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-387.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-378.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-376.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-382.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-383.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-384.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-385.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-386.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-389.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-21.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-22.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-187.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-208.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-10.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-3.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-4.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-5.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-6.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-7.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-8.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_WT.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-9.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-380.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-201.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-202.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-189.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-366.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-206.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-410.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-411.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-412.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-391.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-392.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-393.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-394.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-395.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-396.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-397.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-398.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-399.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-400.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-401.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-402.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-403.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-404.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-405.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-406.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-408.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-407.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-415.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-409.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-414.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-413.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-416.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-417.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-418.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-420.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-422.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-423.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-430.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-431.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-494.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-495.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-496.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-432.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-503.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-510.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-506.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-507.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-508.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-509.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-433.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-497.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-498.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-499.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-500.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-501.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-502.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-328.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-442.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-511.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-512.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-513.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-514.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-515.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-517.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-522.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-523.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-524.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-525.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-526.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-527.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-528.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-529.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-530.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-518.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-519.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-520.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-521.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-531.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-532.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-533.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-535.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-537.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-545.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-551.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-552.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-553.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-557.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-554.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-555.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-556.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-558.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-559.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-560.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-561.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-562.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-563.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-565.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-566.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-567.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-568.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-569.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-581.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-582.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-583.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-585.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-570.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-572.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-573.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-575.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-576.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-578.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-579.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-580.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-591.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-589.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-588.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-638.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-631.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-637.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-539.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-608.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-607.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-635.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-586.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-636.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-623.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-624.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-626.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-609.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-621.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-622.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-625.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-627.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-628.pdbqt', 'BC', 16, 0)\n",
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      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-639.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-2.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-4.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-5.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-6.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-7.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-8.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-9.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-10.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-11.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-12.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-690.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-14.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-666.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-670.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-668.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-669.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-672.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-673.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-675.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-676.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-651.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-662.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-693.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-687.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-694.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-689.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-678.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-683.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-685.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-691.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-680.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-692.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-15.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-16.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-17.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-18.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-19.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-20.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-48.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-49.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-272.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-293.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-054.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-007.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-084.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-064.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-019.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-045.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-176.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-091.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-079.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-090.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-077.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-177.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-178.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-017.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-179.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-035.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-056.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-049.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-180.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-181.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-185.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-094.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-182.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-184.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-186.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-055.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-082.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-051.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-021.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-062.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-092.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-183.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-036.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-011.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-072.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-065.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-078.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-083.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-093.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-016.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-063.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-012.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-069.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-516.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-218.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-053.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-031.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-014.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-367.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-047.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-002.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-022.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-377.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-005.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-089.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-067.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-018.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-020.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-379.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-080.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-066.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-050.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-175.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-001.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-024.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-381.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-075.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-030.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-033.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-048.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-028.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-010.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-026.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-060.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-057.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-074.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-015.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-013.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-085.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-088.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-009.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-052.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-076.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-086.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-029.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-037.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-044.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-068.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-039.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-043.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-042.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-087.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-025.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-081.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-070.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-059.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-390.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-040.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-032.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-004.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-058.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-038.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-006.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-046.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-003.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-027.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-034.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-008.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-041.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-X-073.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-204.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-254.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-265.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-258.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-255.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-256.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-257.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-259.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-260.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-262.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-263.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-271.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-275.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-276.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-277.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-278.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-279.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-280.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-281.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-283.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-291.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-292.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-294.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-295.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-296.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-297.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-298.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-299.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-300.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-301.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-346.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-347.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-348.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-349.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-350.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-351.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-352.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-LO-13.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-353.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-359.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-360.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-361.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-363.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-362.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-365.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-364.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-368.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-369.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-370.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-371.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-372.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-373.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-374.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-375.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-388.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-387.pdbqt', 'BC', 16, 0)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-378.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-376.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-382.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-383.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-384.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-385.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-386.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-389.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-21.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-E-22.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-187.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-S-208.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-10.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-3.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-4.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-5.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-6.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-7.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-8.pdbqt', 'BC', 16, 0)\n",
      "('GNINA', 'Receptors/PFATP4_Ersilia_G358S.pdbqt', 'Docking_allcompounds/Ligands//OSM-W-9.pdbqt', 'BC', 16, 0)\n"
     ]
    }
   ],
   "source": [
    "# Create dirs\n",
    "parameter_combinations = product(methods, receptors, ligands, boxes, exs, reps)\n",
    "for param in parameter_combinations:\n",
    "    print(param)\n",
    "    setup_folder(*param, dirname_func=name_dir, overwrite=False)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0031dca3",
   "metadata": {},
   "source": [
    "# Analysis of docking results"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 823,
   "id": "e6f49d05",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import seaborn as sns\n",
    "from scipy.spatial import distance_matrix"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f9f226a9",
   "metadata": {},
   "source": [
    "### Functions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 960,
   "id": "b73a23c3",
   "metadata": {},
   "outputs": [],
   "source": [
    "# functions to find IC50 correlation\n",
    "\n",
    "# load csv to get ID and IC50\n",
    "# find dock score of a pose\n",
    "\n",
    "# load csv into df, get list of tups of IDs, dock score\n",
    "# merge df\n",
    "# df.corr\n",
    "# plt.scatter\n",
    "\n",
    "def get_ic50_and_score(csv, docking_dir=None):\n",
    "    \n",
    "    df_ic50 = upload_osm_csv(csv)\n",
    "    \n",
    "    id_scores = []\n",
    "    \n",
    "    # Make sure all ic50s are valid numbers\n",
    "    df_ic50['IC50'] = pd.to_numeric(df_ic50['IC50'], errors='coerce')\n",
    "    # Ic50 values not able to be converted to float, assumed to contain > symbol,\n",
    "    # will be turned into Nan and then to 25\n",
    "    df_ic50['IC50'].fillna(25.0, inplace=True)\n",
    "    \n",
    "    \n",
    "    for ID in df_ic50['ID']:\n",
    "        \n",
    "        score = get_pose_score(ID)\n",
    "        id_scores.append((ID, score))\n",
    "    \n",
    "    \n",
    "    df_scores = pd.DataFrame(id_scores, columns=['ID', 'score'])\n",
    "    df = pd.merge(df_ic50, df_scores)\n",
    "    \n",
    "    return df\n",
    "    \n",
    "def upload_osm_csv(csv):\n",
    "    return pd.read_csv(csv, names=['ID', 'smiles', 'IC50'], usecols=range(3), header=1)\n",
    "    \n",
    "def get_pose_score(ID, fileform=lambda i: glob(f'DockingRun*WT*{i}*/{i}_out_ligand_1.pdbqt')[0]):\n",
    "    \n",
    "    try:\n",
    "        toppose = fileform(ID)\n",
    "    except IndexError:\n",
    "        print(f'No file found for {ID}. Returning NaN')\n",
    "        return np.nan\n",
    "    \n",
    "    \n",
    "    with open(toppose, 'r') as file:\n",
    "        vina_results = file.readlines()[0]\n",
    "    \n",
    "    score = float(vina_results.split()[3])\n",
    "    \n",
    "    return score\n",
    "\n",
    "\n",
    "### Effect of G358S on binding pose and score\n",
    "# for each compound, get WT and G358S toppose\n",
    "# calc score difference\n",
    "# RMSD to each other\n",
    "# distance to G358S\n",
    "\n",
    "def get_IDs(csv):\n",
    "    \n",
    "    IDs = []\n",
    "    with open(csv, 'r') as file:\n",
    "        \n",
    "        for line in file.readlines()[1:]:\n",
    "            ID = line.split(',')[0]\n",
    "            IDs.append(ID)\n",
    "    \n",
    "    return IDs\n",
    "\n",
    "def calc_rmsd_diff(pose1, pose2):\n",
    "    \n",
    "    rmsd = symmrmsd(pose1.coordinates, pose2.coordinates,\n",
    "                            pose1.atomicnums, pose2.atomicnums,\n",
    "                            pose1.adjacency_matrix, pose2.adjacency_matrix)\n",
    "    return rmsd\n",
    "\n",
    "# get mindist to loci\n",
    "def calc_mindist_to_point(point, pose, ):\n",
    "    \n",
    "    distances = distance_matrix(point, pose.coordinates)\n",
    "    min_dist = np.min(distances)\n",
    "    \n",
    "    return min_dist\n",
    "\n",
    "# get the location of the mutation loci\n",
    "# This will be used to calculate how\n",
    "# far the ligand top pose moves after mutation\n",
    "\n",
    "def get_mut_loci(receptor_file, select_str):\n",
    "    u = mda.Universe(receptor_file)\n",
    "    sel = u.select_atoms(select_str)\n",
    "    \n",
    "    if len(sel) == 1:\n",
    "        return sel.positions\n",
    "    else:\n",
    "        pos = np.reshape(sel.center_of_mass(), (1,3))\n",
    "        return pos\n",
    "\n",
    "# For a particular compound, it will return the top pose for each of the different isoforms present\n",
    "def get_topposes(ID, iso_order=None):\n",
    "    \n",
    "    dirform = lambda ID, iso: f'DockingRun*_{iso}_{ID}_*/*out_ligand_1.pdbqt'\n",
    "    \n",
    "    if iso_order is not None:\n",
    "        \n",
    "        out = []\n",
    "        for iso in iso_order:\n",
    "            search_str = dirform(ID, iso)\n",
    "            files = glob(search_str)\n",
    "            \n",
    "            if len(files) == 1:\n",
    "                out.append(files[0])\n",
    "            elif len(files) > 1:\n",
    "                out.append(files)\n",
    "            else:\n",
    "                raise Exception(f'No top pose files were found with {search_str}')\n",
    "                \n",
    "        return out\n",
    "            \n",
    "    \n",
    "    else:\n",
    "        return glob(dirform(ID, iso))\n",
    "    \n",
    "    \n",
    "\n",
    "\n",
    "def mutation_effect_analysis(csv, receptor_file='Receptors/PFATP4_Ersilia_G358S.pdbqt',\n",
    "                             mut_sel_str='resid 243', iso_order=['WT', 'G358S'],  ):\n",
    "    \n",
    "    colnames = ['ID', 'WT_score', 'Mut_score', 'score_diff',\n",
    "                'RMSD_diff', 'WT pose dist to mutation', 'Mut pose dist to mutation']\n",
    "    \n",
    "    # get df of ids and ic50s\n",
    "    df_ic50s = upload_osm_csv(csv)\n",
    "    compounds = df_ic50s['ID']\n",
    "    \n",
    "    # Get coordinates that define position of the mutation\n",
    "    G358S_loci = get_mut_loci(receptor_file, select_str=mut_sel_str)\n",
    "    \n",
    "    results = []\n",
    "    print(len(compounds))\n",
    "    \n",
    "    for compound in compounds:\n",
    "    \n",
    "        #find mutation pair\n",
    "        try:\n",
    "            WT_posefile, G358S_posefile = get_topposes(compound, iso_order=iso_order)\n",
    "        except Exception:\n",
    "            # occurs if files aren't found\n",
    "            print(f'Couldnt find anything for {compound}')\n",
    "            continue\n",
    "    \n",
    "        # upload\n",
    "        poseWT = io.loadmol(WT_posefile)\n",
    "        pose358S = io.loadmol(G358S_posefile)\n",
    "        \n",
    "        # get scores\n",
    "        scoreWT = get_pose_score(compound, fileform=lambda i: WT_posefile)\n",
    "        score358S = get_pose_score(compound, fileform=lambda i:G358S_posefile)\n",
    "        scorediff = scoreWT - score358S\n",
    "        \n",
    "        # get rmsd of poses\n",
    "        rmsd = calc_rmsd_diff(poseWT, pose358S)\n",
    "        \n",
    "        \n",
    "        # get min dist\n",
    "        distWT = calc_mindist_to_point(G358S_loci, poseWT)\n",
    "        dist358S = calc_mindist_to_point(G358S_loci, pose358S)\n",
    "        \n",
    "        \n",
    "        # Row for compound in the resulting df\n",
    "        compound_results = (compound, scoreWT, score358S, scorediff, rmsd,  distWT, dist358S)\n",
    "        \n",
    "\n",
    "        results.append(compound_results)\n",
    "    \n",
    "    analysis_df = pd.DataFrame(results, columns=colnames)\n",
    "\n",
    "    df = pd.merge(df_ic50s, analysis_df)\n",
    "    \n",
    "    return df\n",
    "    \n",
    "        "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2774352d",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "## Does the experimental IC50 correlate with the docking scores?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 876,
   "id": "db89f262",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_allcompounds\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_allcompounds/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 877,
   "id": "39f6bfe1",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "No file found for OSM-S-418. Returning NaN\n",
      "No file found for OSM-S-564. Returning NaN\n"
     ]
    }
   ],
   "source": [
    "df = get_ic50_and_score('../osm_allmolecules.csv')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9c0edd9a",
   "metadata": {
    "hidden": true
   },
   "source": [
    "The compounds for which docking results cannot be found contain Boron (?) which freaks Vina out"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 841,
   "id": "023c0605",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>IC50</th>\n",
       "      <th>score</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>IC50</th>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.065487</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>score</th>\n",
       "      <td>0.065487</td>\n",
       "      <td>1.000000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "           IC50     score\n",
       "IC50   1.000000  0.065487\n",
       "score  0.065487  1.000000"
      ]
     },
     "execution_count": 841,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df.corr()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 842,
   "id": "a77e9b2f",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 0, 'IC50 (uM)')"
      ]
     },
     "execution_count": 842,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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GYRhGSugSSSz79eunw4cP72gxDMMwOhVz587dqqr9Y6+ZGLqEwhk+fDhz5szpaDEMwzA6FSKyJvZaicOG1AzDMIyUYArHMAzDSAmmcAzDMIyUYArHMAzDSAmmcAzDMIyU0CW81DobgYCyurqeytoGSopyGd63gIyM9lQjMAzD6DyYwkkxgYDy2uLNXPnMJzTsCZCbncHd507gxPKBpnQMw+jS2JBailldXd+ibAAa9gS48plPWF1dH2NLwzCMzo0pnBRTWdvQomyCNOwJsGVnrOrXhmEYnRtTOCmmpCiX3OzQw56bncGAnrkdJJFhGEZqMIWTYob3LeDucye0KJ2gDWd434IOlswwDCO5mNNAisnIEE4sH8hBlx/Nlp0NDOhpXmqGYXQPTOF0ABkZQln/Qsr6F3a0KIZhGCnDhtQMwzCMlJCWCkdE/ldEPhWRxSJyR0fLYxiGYew/aTekJiJfBk4Hxqtqo4gM6GiZDMuOYBjG/pN2Cge4FLhNVRsBVHVLB8vT7bHsCIZhJIJ0HFIbDRwtIh+KyD9F5IiOFqi7Y9kRDMNIBB3yhSMibwADIyy6DkemPsAk4AjgGREpU1UNa2MmMBNg6NChyRW4mxMtO4J52hmGES8donBU9Ti/ZSJyKfBXV8F8JCIBoB9QFdbGg8CDABMnTtRWDRkJI5gdwat0LDuCYRhtJR2H1GYDXwYQkdFADrC1IwXq7lh2BMMwEkE6Og08CjwqIouAJuCi8OE0I7VYdgTDMBJB2ikcVW0Cvt7RchihWHYEwzD2l3QcUjMMwzC6IGn3hWOkJxb4aRjG/mIKx4iJBX4ahpEIbEjNiIkFfhqGkQhM4RgxsbLYhmEkAlM4RkysLLZhGInAFI4REwv8NAwjEZjTgBETC/w0DCMRmMIx4sICPw3D2F9sSM0wDMNICfaF0wFYEKVhGN0RUzgpxoIoDcPortiQWoqxIErDMLorpnBSjAVRGobRXTGFk2IsiNIwjO6KKZwYBALKyqo63v98Kyur6ggE9q8WnAVRGobRXTGngSgkw8BvQZSGYXRX7AsnCsky8AeDKCeV9aOsf6EpG8MwugWmcKJgBn7DMIzEYQonCmbgNwzDSBzdXuFEcwowA79hGEbi6NZOA7GcAszAbxiGkTi69RdOPE4BZuA3DMNIDN1a4ZhTgGEYRuro1grHnAIMwzBSR1QbjojkAqcCRwODgN3AIuDvqro4+eIll6BTQLgNJ9lOAZ2xPEFnlNkwjPTCV+GIyI04yuYd4ENgC5ALjAZuc5XRD1R1QQrkTAod4RTQGcsTdEaZDcNIP0Q1cm4wETlFVf/uu6HIAGCoqs5JlnDxMnHiRJ0zp8PFiIuVVXWcfO+7Ibaj3OwMXrn86LQt39wZZTYMIzYiMldVJ6aqP18bTjRl4y7fkg7KprPRGR0VOqPMhmGkH9GG1F4CfFMjq+q0pEjUxQk6KoR/LaSzo0JnlNkwjPQjmtPAnSmTohvRUY4K+8PQ3vncckYF189e1CLzLWdUMLR3fkeLZhhGJ8JX4ajqP4O/RSQHx1kAYJmq7km2YF2Vzpi9YO32Xdz31nIumVyGCKjCfW8t57Chvc2GYxhG3MRMbSMixwKPA6sBAQ4QkYtU9V9JlawLE8xe0Fke1pW1Dayp3s0Db68Imb9lZ0On2QfDMDqeeHKp3QUcr6rLAERkNPAkcHgyBTPSB7PhGIaRCOJRONlBZQOgqp+JSHYSZeoQUhnY2NwcYPGmGjbVNFBanEd5aRFZWemb9GF43wLu/9qhLFhfQ0AhU2DskOK0tjsZhpF+xKNw5ojIw8Cf3OnzgS7lDp3KwMbm5gCz529oZYA/Y/zgtFY6Tc3Kg/9aGXJ8DMMw2kI8T7hLgSXA5e7fEndelyFZpaQjsXhTTYuyCfZ1/exFLN5Uk/C+EkUqj49hGF2XmApHVRtV9W5VPcv9u0dVG1MhXKpIZWDjpprIfW2uSd8gSgv8NAwjEcRUOCJyqojME5FtIlIrIjtFpDYVwqWKVGaNLi3Oi9jXwOL0NcBbVm3DMBJBPDacXwFnAQvVL/FaAhGRp4Ex7mQvYIeqTkhWf4GAEggo95w7gb2qrN++izeWbOayKaNZU12PKozoF+pAEK+DQaT1ykuLIgZRlpcW+8oXra9UODt0xmBVwzDSj3gUzjpgUSqUDYCqfjX4W0TuApJm3IjkLHDlV0ZzwReGc+mf5kZ0IIjXwcBvveMPLqFXfjYzjykjoJAh0Cs/21dhResrlc4OOVkSInNOVvoGqhqGkZ74ZotuWUHkCOBm4J9Ai+1GVe9OqmAiAqwFpqjq8mjrtjdbtF8W5JnHlHHvmytC5gUzI8ebOdlvvadnTuKrD34QV+blWH2lKouzZYs2jK5J2mSL9nArsAunFk5Pz1+yORqo9FM2IjJTROaIyJyqqqp2deBnDA+E6WCvgTxeA7rfen5OA5EM8LH6SpUx35wGDMNIBPEMqQ1S1YpEdioibwADIyy6TlVfcH+fh5PRICKq+iDwIDhfOO2Rwy+CPnw0Kjc7g/6FjoF8QM/4ou6DbffOz+Gsw4Yg4gRMDuqVx7C+eZw6bjDi9vPS/A0RDfCxIvxTlQGgpCg3bpkNwzD8iEfhvCIix6vq64nqVFWPi7ZcRLJwHBWSmj4nkjH8yq+Mpn/PHi0P8uC8VdV1DOuTz6rqOmZNHcWv31we1YAejM5fXlkXsu5hw3rxv1NGxZV5OZaxPlXG/KG98+OW2TAMw494bDg7gQIc+80enASeqqpFSRNK5ETgR6r6P/Gsvz8VPwMBZdXWetZuqyc/J4sBPXvQ0NzM51t2Ud/YTFVdI3/+cC3bdzW12F+8Xy0ZAmcdOpjh/VrbMj7fUscp94XaPi6fOrIlYj9INHtI0AvNL7N0rOWJwGw4htE1SbUNJ1oBtmxV3aOqqbDXhDODKMNpiSQjQzhwQCEHDtj34Hz/861878l5rdYN2l821TSEZE7+4oF9IyqcLTtb2z4Ciq89JNLDO1Zm6VRkno5mwzGFYxhGvEQbUntfRNYDrwGvqerq1IgEqvqNVPUVCT/bSDBoM16bSaR2MoVOl3nZskUbhpEIog6pichw4ET3bzDwHvAq8M90Sm/T3iG1QEBZu62eytpGmvbupahHNrv27GVAz1xWVdfxvb/MC7GNHDdmAB+s3sacNdsIqGM4v+bEgyPG4ASDMZv3Kte/sJA11bvJzc7g/q8dSuMe5QfPJj92JlEEAspbyypbZYueMqYkbWU2DCM2aTOkBuB+1fwO+J1bkuBoHOVzi4hUqeopyRcxOQQfossr63jqv2v56sSh3PtWqCPAa7OOZnOtYxsZ2juf15dWhhjobz97HMcfXBIz4PP2s8cxuFcufQp6MLR3Pu8s39LpgigtW7RhGPtLTKcB3w1FBqvqhgTL0y7a84WzsqqO2Z9s4MF/reSSyWU88l50Q/7+BnymOlgzkXRGmQ3DiE3aBH6KyEIRWeD3ly7Kpr1U1ja0GPBF/A353vX3J+Az1cGaiaQzymwYRvoRbUjt1JRJ0QGUFOW2GPAhtiE/XsN5ugRrJpLOKLNhGOlHu4fU0on2DKkFAsq7K7awqzHAum31FORmc/PLS3wN+fubtNObcPPdFVvYuXsv9Y3NFORm0TM3k6NHDkhbA3wqk4QahpE6Uj2kFk/g5yTgPuBgIAfIBOqTGfjZVtqrcLwP0WF987hxWgU9sjJ80/zHG2QZbb3OWmI6FQGmhmGklnRUOHNwAjGfBSYCFwKjVfVHyRcvPtrrNNARhvD567ZHzBb99MxJjD+gd9L6NQzDCCdtnAa8qOoKIFNV96rqH3Bcozs1HWUI74wlpg3DMBJBPMk7d4lIDvCJiNwBbCJORZXOdJQh3C9bQTqXmDYMw0gE8SicC3AUzPeAK4ADgLOTKVQqGN63gN9fcFgr4320TMveDAI9c7PY1bSXusZmhvUpaFWG2o/y0iLumD6OFVvqWqL2DxxQ6FtiOl6SXWo6FaWsDSMZ/OIXv+CRRx4hMzOTe++9lxNOOKHVOqtWrWLGjBlUV1dz+OGH88QTT5CTk8MVV1zB22+/DcCuXbvYsmULO3bsSPEedB3iUThbgSZVbQBuFJFMoEdyxUo+zc0BKmubuOGFfcb7m06voLk5QE5OZqv1vU4GvfNzuPALw1qVKIjHaysQUJqaAyFR+7ecUUEgvOpbG0i2F5l5qRkdhaqiqmRktG9QZcmSJTz11FMsXryYjRs3ctxxx/HZZ5+RmRl6j19zzTVcccUVzJgxg+985zs88sgjXHrppdxzzz0t69x3333Mm9c6qa8RP/GcxTcBb+GTPOCN5IiTOhZsrGlRNuDYUW54YRELNtZEXH91dX3LA/esw4a0KJvgtlc+8wmrq+vj6jfooRbc9vrZ/v3Gg1e2tsqTDu0bhpfVq1czZswYLrzwQioqKli3bl2723rhhReYMWMGPXr0YMSIEYwcOZKPPvooZB1V5a233mL69OkAXHTRRcyePbtVW08++STnnXdeu2Ux4vvCyVXVuuCEqtaJSKevvLXZx2mgsjay8d7rZBAtM0EsD7e29hsPyS4fYOUJjFSzfPlyHn/8cSZNmtRqmXeYy8uMGTO49tprQ+Zt2LAhpI0hQ4awYUNokpTq6mp69epFVlaW7zpr1qxh1apVTJkypd37ZMSncOpF5DBV/RhARA4HdidXrORT6lMCekjvPFZW1bWyVYQ7GbTX4aDUx1mhpCj6ttFsKMl2gLBMA0aqGTZsWERlA4QMc6WKp556iunTp7caijPaRjwK5/vAsyKyEafa50CcuJxOzcElhdxx9jg27NgdYosZ2qeAe9/6rKWcQNBW4S3n/Pzc9XGVmY7EqJJ8bppWwQ0vemxH0yoYXeL/0RjLhpLsUtNDivO46fSKVvauIcV5CWnfMMIpKPC/dtvyhTN48OCQIbn169czePDgkHX69u3Ljh07aG5uJisrK+I6Tz31FA888EB7dsXwEE/gp+AopjHurGVARmevhzNn9Tb+u3pbiC0GnDf3SyaXtVT09AaDhnup7Xa91Ia2wUvto1XV/PC5+Zw6bjAioAovL9jAL6eP58gRfSNuE0+QajIzAcxft53Ln5rXSuZ7ZxxqwapGwlm9ejWnnnoqixYt2u+2Fi9ezNe+9jU++ugjNm7cyNSpU1m+fHmrL5VzzjmHs88+u8VpYNy4cXz3u98F4NNPP+XEE09k1apVOI/DrkNa1cNxeURVLwYWAYhIAfAiMDWZgiWbzbUN1DftjWib8F5TXltFIso5V9Y2sqZ6d0iJ6uB8/21i21CSWWp6U01DRJk31zQw/oCEd2cYCaO8vJxzzz2XQw45hKysLB544IEWZXPyySfz8MMPM2jQIG6//XZmzJjB9ddfz6GHHsoll1zS0sZTTz3FjBkzupyy6QjiUTgbROQ3qvpdEekN/B14KMlyJZ3SolyWV+6MaJvwfvQl2lZRUtTDx4bj72ne0TYUC1Y1Usnw4cMT8nUT5LrrruO6665rNf+VV15p+V1WVtbKey3Iz372s4TJ0t2J6Ratqj8B6kTkd8DrwF1ueptOzdhBxRzYv5BZU0cxrG8el315JJdPHcnvvn44yyt3APjaQgIBZWVVHe9/vpWVVXURY2girRMIKEN69+CmaRUhZRFumlZBfnamb1tBG413m3C54pGpvZSXFnHLGaEy33JGxX4HqxqG0b3wteGIyFneSeAnwEfAawCq+tekSxcn7bHhNDcHmLtuK7lZWSzfsovrZy9sMYjfOK2c/j1zGNq7oGUoLUg8QZB+6+RkCd/7yzyunFrGhKH9qNzZyICePXh+7hqembspakBlNBtNKgIzm5sDLN5Uw+aaBgYW51JeWpzW2a0Nw4hN2mSLFpFoXzHq2nXSgvYonPnrtrNum+PdfdVz81sNF905fTwH9MlrZRSPx4Dvt87MY8q49819dpDLp45syTjg11Y8WAlowzDaQ9o4DajqN1MlREewqaaB+sZmIHIQZ31Tc0SjeDwGfL91wke5giWuo7UVDxaYaRhGZ8B3TERErnedBPyWTxGRTluGurQ4j4LcLApys1psE0FyszMoyMmKaBQPGvDD149Ujjp8nfDRLW+Ja7+24iEemQzDMDqaaF5qC4GXRaQB+BioAnKBUcAEnHxqP0+2gMmivLSIusYmMjMyuP3scaysquOZOevZvquJn51WTnaWIAKrt9axNwBbdjoR/kN758cMsvQLxMzJEsfgPu0ghvYtonJnI49ffCTPzwm14bQ1YDPZgZ8ADQ3NLNxUw+baRgYW9WBsaTG5ufE4ORqGYTjEE/g5CvgSUIqT0mYp8C9VTZv0Nu2x4TQ0NPPiok0h0fM3n15B34Js9gSUxj3NNDQF2NHQzN3/91nIg/z4g0tYu31X1CDLSEZ+gC219fxr+fZWmQYOKS0kv0d2uwM2kxn42dDQzIsLN7WSedrYUlM6htGJSRungc5EexTOf1dVc8GjH7UytN8xfTxXPzefmceUMXpAz4gOBftjjP9oVTUXRuj3jxcf6ZtpoKPxO1ZPXHwkR6SpzIZhxCYtS0x3RTbXNkY0tO9uam4x8Nc3Nie8DHWlT7/RMg10NH7HKp1lNgwj/ei24yEDfSL+83IcJ4IJQ4rZq3D/eYeycms9mRmQIcLuPXvJzsiguTlARoawdls9lbWN1Dc5lT+H9cln7fZdVNY6Q1uZGY5HXDDDc0lRD4b1zWvJSwbw0vwNUTMNdDR+xyqdZTYMI/3otkNqu3Y38fKiyhC7xI3Tynlz6SYmDu/HkN55bNzRwJ2vL2tZPmvqKP74/hq272ril9PHkZudyYotdSFZo285o4L73lrekm3au83d507giyN78/qiqlb2kOMr+tMrLz29yup2N/BKBJlPruhPYZrKbBhGbNJuSE1ERovImyISTN45TkSuT75oyWX51nqembOGO6aP5/azx3LH9PE8O2ctX580gj/8ezWfbt7ZomzAGUL69ZvLOeuwITTsCbB8Sx0LN9S0qvx5/exFnDpucMRtrnzmEz7bXN/y4A6uc8OLi1i+OX2rZy7dXM8D7yznksllfG/KSCeb9jvLWZrGMhuGkX7EM6T2EPBD4PcAqrpARP4C3JJMwZLNppoG5qypYc6aea3mb6pp8A3KDA6DBYM448k2HZwO2j06mz1kczsyXBuGYYQTj9NAvqqGp1FtToYwqSSYAdlL0IYD/kGZwRHITIm9Tvh00O4RaZt0tocM7IQyG4aRfsSjcLaKyIGAAojIdGBTUqVKAd4MyKXFuVw+dSS3nz2OwpwMfnzSGL5Q1qdVhuRZU0fx14/Xk5udwSGDipg43Fln1tSRlBY70f4/P3MsH66sCtnm3c+2cPnUkdw5fTx98rO57axxIe3+4syx9CnISUqm50QwtrQ4YobrsZYt2jCMNhBP4GcZ8CDwRWA7sAo4X1XXJF+8+GhvtujXlmxm4/ZdFORmc/PLS1oM4lccN5q/fLSGS740gtqGZpr2Bjh8WG/6FeawfttuBvfKY9mWOq7720KPEb2c+sZmHnt/NVd+ZQyDe+XSO78HWZkwd80Ofuyue8WUEYwYUMSKqnoCChkCI/sXsmpLDfe8tSopmZ4TQTDTQGVtIyWWacAwugRpFfgpIpnA7ap6lVvpM0NVd6ZKuHhpb7borz74AZdMLuOR91pnbA7OD5abzs3O4OmZkxh/QO+Wbf1KU3uDQ8MzOT89cxIX/aF1EOXj3zySrz74Qcu0ZXo2DCPZpJWXmqruBSa7v+vTUdm0l001DS0GfT/Df7jBf3NNQ8i2kbYJ/g4Gh4Znct6y0z+zs9+0YRhGVyCeMZF5IvIi8CzQ4gebTgXY2oPXacCvzHS4wT+YPdqv5LJ33WCm5vDy0PGUi7ZMz4ZhdEXicRrIBaqBKcBp7l/SyhKIyAQR+UBEPhGROSJyZDL6ObikJz8/cywffF7FT08rD1E+15x4EC8v2NDiJDCsbx6/Pf8w6hv3srKqjoNLekZ1KPBmag4vD/3+8sqIBvgPVlS2TLcn07NfielElZ7etbuJj1ZV89L8jXy0qppdu5va1Y5hGN2XtMs0ICKvA/eo6qsicjJwtaoeG22bttpwgiWZZ89by2njh7C9vomt9U37jPgDChlY3IOCnCy21DawY1czP/I4CNx97gSOGzOApZW1bK5poLQ4l5652VT6ZGr2ZnIeWNSD9Tt2kSmZbK1rpF9hD/bqXg7olc+m2sZ2ZXr2KzF9/MElvL60cr9LT0fKynDTtApOrSghPy8n7nYMw0gv0sppAEBEhgD34ZQoAHgXmKWq65MikMg/gEdV9WkROQ84TVW/Fm2btiqcoCH/junjWbFlZ8Qyz8ES0z1zsxNavjkZ2aL9Skw/PXNSROeGtsreGTNcG4YRm7RyGnD5A/AiMMj9e8mdlyy+D/xSRNYBdwI/irSSiMx0h9zmVFVVtamDoCF/d2Ozb0aBYInpaOWb20MyMg34yejn3NBW2TtjdgTDMNKPeJwG+quqV8E8JiLf359OReQNYGCERdcBU4ErVPV5ETkXeAQ4LnxFVX0QJz6IiRMntmlcMGi4z++R1ZItIPztvSAni76FPeidlx3TyB+L4JBaZW1DS6aB9mReDm1n39CbnyOCn3ND20tYd74M14ZhpB/xfOFUi8jXRSTT/fs6jhNBu1HV41S1IsLfC8BFQNAD7lkg4U4Dw/sWcNc5E3hp/jrK+hcwa+qoECP+zadXsKtxDz949hOWbK7lyq+MDlneFqN+0L5y8r3vct5DH/L6og0RnQYqBvZsUzsn3/sury3eTCCgrRwTgjKWlxZFnN9Wh4SDBhZw2bGjeOS9ldz/1goefncllx07ioMGJq6EtWEYXZ94bDjDcGw4X8BJb/Mf4HJVXZsUgUSWApeq6jsiMhW4Q1UPj7ZNewI/F23Yweqtu/jl658y44ihDOmdz67GZrbtamJ0SSHXz17MppqGFg+0usa9iDhOBWcdOpjh/eKzgYTbVy778kiWV+7g/Ekj2LFrD73ys/nzB6u49qTyqHYVPztN0B7jV2I6EaWnreKnYXRNUm3DiTmk5qawmZYCWYJ8G/i1iGQBDcDMZHSyfvtuPq3cyZrq3dz+2rKQZd+bMpJNbpCnY8/ZG5Ip+YsH9o1b4YTbV0Tg9SVbeX3J1pD1Lp7cEFXhRLMllfUvJCNDKOtf2KoNv/ltwSp+GoaRCOKph/O4iPTyTPcWkUeTJZCqvqeqh6vqeFU9SlXnJqOf0uK8Nmd7Dk63xQYStK+E9xE+HatNv3ZSESBq2aINw0gE8QypzVPVQ2PN60jam7zzvc+r2NnQzPItdQQUCnMyqRhSzJINtdQ2NvPS/A1cdfwY1m/fTX3TXjIFxg4pZsqYEoCIBvxwwmNkhvXN46rjx7T06W0z2lCXX6xNrJgaP0eDttDQ0MzryypZ4ZH5wAGFHD+mxBJ4GkYnJu2G1IAMEemtqtsBRKRPnNulNYGAUtvQTNXOxpY4nPCS0Hec7ZSR9paQvvvcCQQCGndAZUaGcGL5QA66/Gg38DOXxRt3hvR597kTYsob3k489pj2KqlINDUHQmS+5YyKNm1vGIYRj5faXcD7InKziNyC4zRwR3LFSj4LNtawYksdv/yHfxnpq59fwMINNSHLr3zmExZvqml5iHvnr66OXHI5aEeZVNaPgMIPno1/W792gnabaKyurm+TnH4s3FTD9bNDy2JfP3sRCzfVtKkdwzC6NzEVjqr+ETgLqAQ2A2ep6hPJFizZbK6NXUa6YU+A8NRj+xtQmehA0lT0ZU4DhmEkgnicBg4EPlfV+4FFwHFeJ4LOSmlRbkyngdzsDMI/IrwBleHz4zHgp9L4n6i+zGnAMIxEEI/TwCfARGA48HecNDflqnpysoWLl/Y4DTQ17eXfq6rIyshk447d5Odk8fh/VjL14IEtNpzbzx5HYY9M5q+vCTHwH3Ngf15bspmrn18Ql23Ea7gvLc5lTXU9Oxv2Ut/YTEFuFj1zMzl65ICICT/3x9ifKBtOQ0MzLy3axE9e2Je88+bTKzitotScBqKQiHNoGMkkHZ0GAqraLCJnAfer6n0iMi/ZgiWbvXsDVO3cww0vzNuXAfn0Cg4eWMjegLJ7T4An3l/FOROHhhjL7zpnPO+v3sqOXU3MPKasJcN0TlbkB0n4Q3/isGLOnTgsNPPy6RU0NwfIycmMuE17FUV7HA0ikZWVQX5OZsj+5udkkpUVjwmwe5JIhw3D6CrE84XzIfArnDxnp6nqKhFZpKpp46bUni8cvwzIf/jGEZz30IeAkxUgUvnpO6eP56rn5seVhTk8Q8C95x3K1RG2/dMlRzFxeJ+I20RrPxX4ldQOltw2WpNu59AwIpGO2aK/iZPW5lZX2YwAOr3TgF8G5K11+wzhfuWn6xub4zbGhxvud/tsW1nb4LtNtPZTgZ+TRLDkttGadDuHhpEOxOOltkRVL1fVJ93pVap6e/JFSy4lPobwfoU9Ws0Lny7IzYrbGB9uuM/vEXnbkqJc322itZ8K/JwkgiW3jdak2zk0jHSg2w7Cjx1Y1Cpr882nV5CblcEjFx3OndPH0ic/m9vOGsesqSMpLXYeIHecPY4eWRmtMkjfcfY4hvbOb9WPN5NzaXEuNbsanX7C+h03qDjiNsF12pPlOVGUlxZx65ljQ+S59cyxlJcWx9iy+5Ju59Aw0oG0KzHdHtqb2uaj1VsRyWBzbQOrttbz7Jz1bN/VxFXHjyEnU/j5q5+GRNYP7ZvHD59dQHFuNt+cPIJVW+tbjOj9CnIY1DsvYoqaQEBZu62ej9fu4Ndvfsa3JpdRVdcYUtL6xIMHtjgNBLfZ3yzPiaKpaS+vLd3cktrGT2YjlHQ6h4YRiXT0UuuSLN5Uw7b6Zj6LUGL6zteXMfOYslaR9TOPKWNN9W4u+/JgfvTXha0MwjOPKaOsX+SMzQGFH/9tIZdMLuPWV5a22nbQJXktTgPBbfY3y3OiWLCxhqufWxBTZiOUdDqHhpEOxFQ4IvISTh0cLzXAHOD3qtopraCbahqoj1JiOlKGgeA8P2eCgNJSLiCcoBHZb1uv00C6sdnHAJ7OMhuGkX7E84WzEugPPOlOfxXYCYwGHgIuSI5oyaW0OI+87AyK8iOXkK4oLeKq40fT0OzMf2n+BkqLevD4xUdQ39DMrKkjeWbO+pa6OcGsBOFG4eCwSoZIyHh+6xLT6WtMLi3KZeKwYi78Yhm7G5vJ7+EEyaazzIZhpB/xKJwvquoRnumXROS/qnqEiCxOlmDJZlS/fF5ZspP73lrO5VNGce9b+zJCX3X8GLbsbOD+t1eEBGcW52Xx/56YGzGz9KypoxhVUhhiFPYG//XOz2HW1FFky15umlbODS8u3tf2tApGl7R2OEgXDi4p5NyJw1rih4IyH1JiQ0WGYcRPPAqnUESGBktKi8hQIPikaUqaZElm8eadLRmQn/hgDZdMLiMzA0YP6El2VgaznpoXYsO54YVFrew6v35zOQ9fOJHsTCev2NA+oUZhb7bmTTUN/PH9Nfz6qxP44fPzuWRyGSKgCg+8s5zh/fI5ckR6fjEsqaxryYwA7vF4cRFl/QvMhmMYRtzEo3B+ALwnIp8DAowAvisiBcDjyRQumXgzIG+qaWgpIf29KSM5oFde3Hadmt17OGXcoIh9hAf/bappoHJnA2uqd4eUrHbWTd/My2bDMQwjEcRUOKr6ioiMAg5yZy3zOAr8KlmCJZtgBuRwW0qG7AvOjLTMSyzbSzD4z9tOpHnpnnm51Ffm9PwiMwwjPYk38PNwoBwYD5wrIhcmT6TUMLa0mFvOCA3AvPIro+lXkMND//qcWVNHMaxvHpd9eSSXTx3Jb88/jPJBRSHr3xQWsBlOpOC//B7SKuD0pmkV9MrPZGVVHYHwz6g0YOygYm4KC1aNte+GYRjhxJO88wngQOATYK87W1X18uSKFj/tLU8QHsw4uqQnO+ob2byziYE9c8jrkc11f1vYYij/8UkHMbKkkKqdTQwsymX8oOKY6fm9wX9Oeela5q3ZynHlg6na2UBJz1yaAs388NlFbN/VlJYZhZubA7y5rJI9zUp9UzMFOVlkZwlTx5RYxmjD6MSkOvAzHoWzFDhE0zglQXsUzpzV2/j6Ix+2Gia6ZHIZD7y9wjdTdHB5ezL/+mUQnnlMGXsDtLvdZGPZog2ja5KO2aIXAQOTLUiq8TOEB8tL+wVoestPtzXzr18G4YCyX+0mG8sWbRhGIojHS60fsEREPgJaXKlUdVrSpEoBfoZw73dctOXtyfzr5zCQIbA30P52k00wW3S43JYt2jCMthDPkNr/RJqvqv9MikTtoL02nBcXbmyJxQkm6HzqozUcVdaf4txM+hTmcv3sfTacK78ymj/8e3WLreX4g0tYu30X1fWN5GRmsKtpb8RSwt5Sw3v2Kve+uYyjyvqTmQEHlxZR37iHu15fHtOG01Eli5ubA7y6eBPLXXtXppu886TyUrPhGEYHkYjnQdol70wnxZJI9u4NkJOVEVI2uUdWBt/4UhlXPetE1A/rm8dvzj+MDGBI73yyMoVxQ4oZ0DOXob3zeX1pJbe/tpSvThwakqnAqzQilRq+6fQKHnh7OWuqd7eUJ/jN+YdSnJfje9F0dMnixuZASKntW85Im4KvhtHt6OjnQXvx/cIRkfdUdbKI7CQ0eafgeKkVpULAeEhkiemZx5Rx75srQuZFMo4HHQAumVwW0bkgaPj3cxQIOh8Ep5+4+EiOGNHXV96OLFlsTgOGkV4k6nmQNk4DqjrZ/d9TVYs8fz3TSdm0F78S05GyCUQyjsfK/hw0/Ps5CoiETsfKNNCRJYvNacAw0ovOWsI8nvIEl6jqI2HzblPVa5MnVvIpiZJpwIufcdxbQjhSO0HDv5+jQLhzQqxMA37ttMXBwG/MN9ZYcGlxHsP65nHquMEtivKl+RvMacAwOohEPA86gngsvmeLyPnBCRF5ABiQPJFSwyEDCyKWmB41oDBk3i1nVEQspRzMIvDS/A1cPmWUbynhSNkGbppWwcsLNoRMHzIw+mfw/pYsDo75nnzvu5z30IecfO+7vLZ4M83NgYjzvRkPRvcr4LJjR/HIeyu5/60VPPzuSi47dhSj+6VPrJBhdCc6awnzeLzU8oAXgUeBE4EdqjorBbLFTXsDP297dYlT46WpmbycLP74n5VMGz+Y4f0KqGtsZnCvPMpLi309sYJfBtvqG8mOw0tty84GMkW4/bWlHFXWvyVb9MsLNnDXORNiZl7en5LFfmO+T8+cFNE+4x0L9guS/dMlR1m2aMPoIBJRwjxtvNRExPsk+RYwG/g3cKOI9FHVbUmWLalsrm1gzpoa5qyZFzJ/0oH92VLXxOSRfWMaxOMtIexd7+UFG91+a0LWiSfz8v6ULPYb8/Wzz3grl1q2aMNIPzpjCfNoNpy5ON5p4vl/ivunQFnSpUsifoGfwReEZI2FdlTmZb8x39Li2GPBli3aMIxEEM1LbYSqloX9D/51amUDUD6wiJ+fOTZkDPTGaeV8sawvh5QWsbl2N6t8sjcHAsrKqjre/3wrK6vqaG4OhEwHtwmu99/V1cxft533P99Kn/zsVlmqbzkj+ZmX/cZ8y0uLY44Fjx1UzM2nt7Z3WbZowzDaQjxeapcBf1bVHe50b+A8Vf1NkmVLGoGA8t6qrdQ17AkJ/MzJyuCavy5oCcgMlo2eMqakZWw0UsDVLWdUcN9b+wI5g1kIIgWGThxWzIVfGNGq31QEa+VkSVi/QkaGcGL5QA66/GjfseCsrAx65WeHbNsrP9uyDBiG0SbicRr4RFUnhM2bp6qHJlOwttBWp4GVVXXM/mRDS+R8kEgBmTOPKeOMCYNbxknjDeQMGuPDA0PvPe9Qrn5ufsqDKPcnUKwjg04Nw0geaRP46SFTZF+YoohkAjnJEyn5VNY2ENDo2aCD0wElJJgq3kDOoDE+PDB0d2NzhwRR7k+gWGcNMjMMI72IR+G8BjwtIlNFZCrwpDuv01JSlEum0GKTCBIpIDNDQh0IvAGf0bYLGuOD00GC5avDt092EKWf3PE4R+zPtoZhGEHiUTjXAG8Dl7p/bwJXJ0sgERkvIu+LyEIReUlEEp5GZ3jfAg4b1oufnlYeohR+elo5Ly/YQGlxLpdPHcktZ1Rw1PA+DCnOa3EKyBBaGdlvOSM0kPPnZ46lKDeb+792aKvA0Mf/s7KV08DPzxwbMbg00fvc3kCxzhpk1tGEO5ekY/lww0glMW04ACKSA4zBcYdepqp7kiaQyH+Bq1T1nyJyMTBCVX8SbZu22nACAeWtZZVs3L6brfVNBBQKcjKZVNaH3Xv2sn7bbm54cbGvU8D9XzuUEX0LqapraMkcvWbbLpZuruWzyp08O2d9S6mBQ0p7srVuX2BobnYGa7ft4vOq+hYD/Mj+hZx4yEBycjL38+jF3u/2BIoFj9eC9TUtMo8bUhziTGGE0lmz+Rrdi3QsMX0s8DiwGicW5wDgIlX9V1IEEqkBeqmqisgBwD9U9ZBo2yTKaeDyqSMB4nImCDeYx2NYX1lVx/rtu5j5xNxOFbVvTgNtx46Z0RlIR6eBu4DjVfV/VPUY4ATgniTKtBg43f19Do6Ca4WIzBSROSIyp6qqqk0d+DkNBJS4nQnCDebxGNYraxvYVr+n00Xtm9NA27FjZhitiUfhZKvqsuCEqn4GZO9PpyLyhogsivB3OnAx8F0RmQv0BJoitaGqD6rqRFWd2L9//zb17+c0kCnE7UwQbjCPx7BeUpRLn4LsiOulc9S+OQ20HTtmhtGaeIbUHgUCwJ/cWecDmap6cZJlQ0RGA39S1SOjrddeG87yyjp+/ea+Sp2/OncCmZnCii2h8yMFdoaPxQcCyquLNvODZ/eN2d91zgROqhgYEjT6waoqqnY2tdhwMgUOTIANJ5nlp80e0XbsmBmdgXS04fQALgMmu7PeBX6jqtErhrVXIJEBqrpFRDKAx4B3VPXRaNu0J1v07t17mLdhB43NAap2NrJlZyPPzl3H9accwsj+hWzZ2ciupmaG9ilgWJ981m7fFdXY3twc4NXFm1i+pa7FsD5qQCEnlZeGROTv3r2Hvy/ZzPWzF4UotFPLS8nNjZn4ISKpeLglIjNtd8OOmZHupJ3CARCR/gCq2jZjSXsEEpmFo+AA/gr8SGMI2R6F899V1by7YmtEB4H2GHbjLcP831XVXBChtHWsEtPRMAO1YRjtIW2cBsThZyKyFVgGLBORKhG5IZkCqeqvVXW0+3dtLGXTXjbXNvo6CLTHsBtvGebNPqWtY5WYjoYZqA3D6AxEG8O5AvgScISqrgIQkTLgtyJyhaom01Mt6Qws6kHjnj388eIj2Fa/hz4F2fzhvVW8v2pbuwy7pcV5EVP4h2cQGOhT2jpWielopKLcbDJtRIZhdA+iealdgJMVelVwhqquBL4OXJhswZLNIQMLCWgGM5+Yy/ef/oSZT8zlxLGl/PbrhzKkOK/N7ZWXFkUsOxCeQaBiYFGr0tY3TaugYmD7EyokOxOAX3lqi5w3DKMt+NpwRGSRqla0dVlH0N4S05HKJj90wUSK8rLalbm5uTnA4k01bK5pYGBxbsTy1Cur6rjt1cWcP2kEO3btoVd+Nn/+YBXXnlS+X/aWZBqozUZkGF2TtCkxjU/8SxzLOgV+ZZO37WpiV1Mz4yOGm0YnKyuD8Qf0jrptZW0Dry/ZyutLtobMv3hyw349vJNZbjaajcgUjmEY8RJN4YwXkdoI8wXo9NFrfmWTe+dnU5y3X3GtUUmFvSXRdEaZDcNIP3wVjqomN5NkBzN2UDE3Tavghhf3xcPcOK2cgpwM6hv3srKqLmRYKlFG8+F9C/j9BYexc/de6hubKcjNomduZlpnXg7aiMLjfNJZZsMw0o/2RRp2AXJyMjlj/CDK+hewuaaB/j170LCnmfMf+W+r4EkgYYGVgYBStbOpVeBnIKBp6/UVTxlqwzCMWMQV+JnutMdpIJxohnEgYUbzeANEDcMwkk3aBH52N6IZxhMZWBlvgKhhGEZXwxSOS7TsvonM/BsMEA1vK9klpg3DMDqabmvDAceesnZbPZW1TqLOhy6YyPUvLAzJCh00jCfKaF5eWsQvp49rSfKZKTByQGHSS0wbhmF0NN1W4fiVKLj97HEM7pVLn4IeIYbxRBrNm/ZqS9LQ3OwMbj1zbCJ3zTAMIy3ptkNqq6vrWbC+pkXZgGNLueb5BfQp6EFZ/8IQhRIMrJxU1q/VsraweFMN1/1tYUif1/1tIYs31ez/ThmGYaQx3Vbh+JWZTnaWZXMaMAyju9JtFY5fmelkR9Cb04BhGN2VbqtwhvctYOyQYmZNHZW0LMuROLikJzedHpYt+vQKDi5pf7ZowzCMzkC3dRrIyBCmjClhZP9CDhvau6Wc9Ih+yY2gX1+zmwfeXs4lk8sQAVV44O3lTBzW2xJhGobRpem2CgccpTO8XyHD+6XuQV9Z28Ca6t088PaKkPmWedkwjK5Otx1S6ygSGURqGIbRmTCFk2KSXZ3TMAwjXenWQ2odgWVeNgyju2IKpwNIZnVOwzCMdMWG1AzDMIyUYArHMAzDSAmmcAzDMIyUYArHMAzDSAmmcAzDMIyUYArHMAzDSAmmcAzDMIyUYArHMAzDSAmmcAzDMIyUYArHMAzDSAmmcAzDMIyUYLnUgEBAWV1dT2VtAyVFlkzTMAwjGXR7hRMIKK8t3syVz3xCw55AS7mAE8sHmtIxDMNIIN1+SG11dX2LsgFo2BPgymc+YXV1fQdLZhiG0bXo9gqnsrahRdkEadgTYMvOhg6SyDAMo2vS7RWOlXw2DMNIDR2icETkHBFZLCIBEZkYtuxHIrJCRJaJyAnJlqUjSj4HAsrKqjre/3wrK6vqCAQ0aX0ZhmGkCx3lNLAIOAv4vXemiBwCzADKgUHAGyIyWlX3JkuQVJd8NicFwzC6Kx3yhaOqS1V1WYRFpwNPqWqjqq4CVgBHJlueYMnnSWX9KOtfmNQHvzkpGIbRXUk3G85gYJ1ner07rxUiMlNE5ojInKqqqpQIlwjMScEwjO5K0hSOiLwhIosi/J2eiPZV9UFVnaiqE/v375+IJlOCOSkYhtFdSZoNR1WPa8dmG4ADPNND3HldhqCTQrgNJ5lOCoZhGOlAumUaeBH4i4jcjeM0MAr4qGNFSiypdlIwDMNIFzpE4YjImcB9QH/g7yLyiaqeoKqLReQZYAnQDFyWTA+1jiLopFDWv7CjRTEMw0gZHaJwVPVvwN98lt0K3JpaiQzDMIxkk25eaoZhGEYXxRSOYRiGkRJM4RiGYRgpwRSOYRiGkRJEtfMnjhSRKmBNOzfvB2xNoDidAdvn7oHtc/dgf/Z5mKqmLHK+Syic/UFE5qjqxNhrdh1sn7sHts/dg860zzakZhiGYaQEUziGYRhGSjCFAw92tAAdgO1z98D2uXvQafa529twDMMwjNRgXziGYRhGSjCFYxiGYaSEbq1wROREEVkmIitE5NqOlicZiMgBIvK2iCwRkcUiMsud30dE/k9Elrv/e3e0rIlERDJFZJ6IvOxOjxCRD91z/bSI5HS0jIlERHqJyHMi8qmILBWRL3SDc3yFe00vEpEnRSS3q51nEXlURLaIyCLPvIjnVRzudfd9gYgc1nGSR6bbKhwRyQQeAE4CDgHOE5FDOlaqpNAM/EBVDwEmAZe5+3kt8KaqjgLedKe7ErOApZ7p24F7VHUksB24pEOkSh6/Bl5T1YOA8Tj73mXPsYgMBi4HJqpqBZAJzKDrnefHgBPD5vmd15NwaoiNAmYCv02RjHHTbRUOcCSwQlVXqmoT8BSQkPLX6YSqblLVj93fO3EeRINx9vVxd7XHgTM6RMAkICJDgFOAh91pAaYAz7mrdLX9LQaOAR4BUNUmVd1BFz7HLllAnohkAfnAJrrYeVbVfwHbwmb7ndfTgT+qwwdALxEpTYmgcdKdFc5gYJ1ner07r8siIsOBQ4EPgRJV3eQu2gyUdJRcSeBXwNVAwJ3uC+xQ1WZ3uqud6xFAFfAHdxjxYREpoAufY1XdANwJrMVRNDXAXLr2eQ7id17T/pnWnRVOt0JECoHnge+raq13mTq+8V3CP15ETgW2qOrcjpYlhWQBhwG/VdVDgXrChs+60jkGcO0Wp+Mo20FAAa2Hnro8ne28dmeFswE4wDM9xJ3X5RCRbBxl82dV/as7uzL4ue3+39JR8iWYLwHTRGQ1zjDpFBz7Ri936AW63rleD6xX1Q/d6edwFFBXPccAxwGrVLVKVfcAf8U59135PAfxO69p/0zrzgrnv8Ao16slB8fg+GIHy5RwXPvFI8BSVb3bs+hF4CL390XAC6mWLRmo6o9UdYiqDsc5p2+p6vnA28B0d7Uus78AqroZWCciY9xZU4EldNFz7LIWmCQi+e41HtznLnuePfid1xeBC11vtUlAjWfoLS3o1pkGRORknPH+TOBRVb21YyVKPCIyGXgXWMg+m8aPcew4zwBDcUo7nKuq4cbJTo2IHAtcpaqnikgZzhdPH2Ae8HVVbexA8RKKiEzAcZLIAVYC38R5oeyy51hEbgS+iuOJOQ/4Fo7NosucZxF5EjgWpwRBJfBTYDYRzqureO/HGVrcBXxTVed0gNi+dGuFYxiGYaSO7jykZhiGYaQQUziGYRhGSjCFYxiGYaQEUziGYRhGSjCFYxiGYaQEUzhGt0dE6jy/R4vIK24m3o9F5BkRKRGR4SKyW0Q+cf9+59nmcBFZ6Gbpvdd1T43Uz/dF5MIYshwrIioi3/LMm+DOu8qdvlNEpuz/nhtGajGFYxguIpIL/B0nRcwoVT0M+A3Q313lc1Wd4P59x7Ppb4Fvsy9Tb6sUK270+8XAX+IQZRFwrmf6PGC+Z/o+ulDmZ6P7YArHMPbxNeB9VX0pOENV31HVRX4buKlFilT1Azev1R+JnKF4CvBxMLGkiLwjIhPd3/3cVDxB1gC57peV4CiwVz0yrQH6isjAdu6nYXQIpnAMYx8VOBmH/RjhZmP+p4gc7c4bjJPLLIhfht4vxWg7nOeAc4AvAh8D4dHyH7ttGkanISv2KoZh4KTAH6qq1SJyODBbRMrbsH0poQXhYvEM8DRwEPAkjuLxsgUnS7JhdBrsC8cw9rEYODzSAlVtVNVq9/dc4HNgNE423iGeVf0y9O4Gcj3Tzey7/3LDV3YTcu4BvoJT1TGcXLdNw+g0mMIxjH38BfiiiJwSnCEix4hIhYj0d8uS4yYCHQWsdLPx1orIJNfeciGRMxQvBUZ6plezT7lNb7W2ww3ANaq6N8Ky0TjOBYbRaTCFYxguqrobOBX4X9ctegnwXZxqmscAC0TkExz7ync8mZe/i5OpeQXOl8+r4W27847xTN8JXCoi83AyAUeS5z+qOjt8vlvfaCSQVpmADSMWli3aMFKEiPwNuFpVl+9nO2cCh6nqTxIjmWGkBvvCMYzUcS2O88D+kgXclYB2DCOl2BeOYRiGkRLsC8cwDMNICaZwDMMwjJRgCscwDMNICaZwDMMwjJRgCscwDMNICf8f7y15ofb33B0AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "sns.scatterplot(data=df, x='IC50', y='score')\n",
    "_=plt.title('Experimental IC50 of Series compounds vs Vina Docking Score')\n",
    "r=df.corr()['score'][0]\n",
    "plt.text(75 ,-7.5, f'r = {round(r,2)}')\n",
    "plt.ylabel('Docking score (kcal/mol)')\n",
    "plt.xlabel('IC50 (uM)')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "dfe321b6",
   "metadata": {
    "hidden": true
   },
   "source": [
    "This graph plots the series 4 IC50s for which there is experimental data against their docking scores. It shows essentially no correlation between the two values. Though IC50 from whole cell experiments is not necessairly directly related to (predicted) binding affinty, there certainly should be *some* relationship. \n",
    "\n",
    "This could mean several things:\n",
    "1. Vina is not able to accurately represent the molecular interactions\n",
    "2. The search space around G358S is not indicative of binding, i.e. it does not bind in this area. \n",
    "3. The conformation (or structure) does not capture the true binding mode. \n",
    "\n",
    "I would favour 1. as the explaination. This is because the average docking score is already relatively low and would be considered a good, high affinity score. Which suggests that 1. is definantly a concern, beacause if it weren't the average docking score would be lower. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 773,
   "id": "b5635099",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-8.159114583333336"
      ]
     },
     "execution_count": 773,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df['score'].mean()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 775,
   "id": "74964e09",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<AxesSubplot:ylabel='Frequency'>"
      ]
     },
     "execution_count": 775,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "df['score'].plot(kind='hist')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7b558f79",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "### Docking score vs predicted IC50 for new drug candidates"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 812,
   "id": "a8453bd4",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_newcandidates\n"
     ]
    }
   ],
   "source": [
    "cd /home/john/Documents/OSM4_docking/Docking_newcandidates/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 813,
   "id": "d5bde7e1",
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "df_new = get_ic50_and_score('../osm_newcandidates.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 814,
   "id": "dd1fa4ce",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>score</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>OSM-LO-70</td>\n",
       "      <td>FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=CC(C...</td>\n",
       "      <td>0.39150</td>\n",
       "      <td>-8.6</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>OMS-LO-74</td>\n",
       "      <td>FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=C(C(...</td>\n",
       "      <td>5.27000</td>\n",
       "      <td>-8.8</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>OSM-LO-71</td>\n",
       "      <td>ClC1=CC2=C(OCO2)C=C1COC3=CN=CC4=NN=C(C5=CC=C(O...</td>\n",
       "      <td>25.00000</td>\n",
       "      <td>-8.6</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>OSM-LO-73</td>\n",
       "      <td>FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCCOC3=CC(F)...</td>\n",
       "      <td>1.34000</td>\n",
       "      <td>-7.7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>OSM-LO-72</td>\n",
       "      <td>COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...</td>\n",
       "      <td>0.07685</td>\n",
       "      <td>-8.4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>OSM-LO-76</td>\n",
       "      <td>FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3=CSC(=C3...</td>\n",
       "      <td>2.46000</td>\n",
       "      <td>-7.4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>OSM-LO-77</td>\n",
       "      <td>FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3CC4=C3C=...</td>\n",
       "      <td>0.47550</td>\n",
       "      <td>-9.6</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>OSM-S-369</td>\n",
       "      <td>FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4=CC=CC=...</td>\n",
       "      <td>0.16850</td>\n",
       "      <td>-8.9</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          ID                                             smiles      IC50  \\\n",
       "0  OSM-LO-70  FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=CC(C...   0.39150   \n",
       "1  OMS-LO-74  FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=C(C(...   5.27000   \n",
       "2  OSM-LO-71  ClC1=CC2=C(OCO2)C=C1COC3=CN=CC4=NN=C(C5=CC=C(O...  25.00000   \n",
       "3  OSM-LO-73  FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCCOC3=CC(F)...   1.34000   \n",
       "4  OSM-LO-72  COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...   0.07685   \n",
       "5  OSM-LO-76  FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3=CSC(=C3...   2.46000   \n",
       "6  OSM-LO-77  FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3CC4=C3C=...   0.47550   \n",
       "7  OSM-S-369  FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4=CC=CC=...   0.16850   \n",
       "\n",
       "   score  \n",
       "0   -8.6  \n",
       "1   -8.8  \n",
       "2   -8.6  \n",
       "3   -7.7  \n",
       "4   -8.4  \n",
       "5   -7.4  \n",
       "6   -9.6  \n",
       "7   -8.9  "
      ]
     },
     "execution_count": 814,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_new"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 815,
   "id": "0099162e",
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>IC50</th>\n",
       "      <th>score</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>IC50</th>\n",
       "      <td>1.000000</td>\n",
       "      <td>-0.022492</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>score</th>\n",
       "      <td>-0.022492</td>\n",
       "      <td>1.000000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "           IC50     score\n",
       "IC50   1.000000 -0.022492\n",
       "score -0.022492  1.000000"
      ]
     },
     "execution_count": 815,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_new.corr()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "779e8f58",
   "metadata": {
    "hidden": true
   },
   "source": [
    "It's even worse here"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c210d1e8",
   "metadata": {},
   "source": [
    "## Effect of G358S mutation on binding positions and scores"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "64f78320",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "#### Generate analysis dataframes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 966,
   "id": "a296befa",
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_allcompounds\n",
      "386\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: A\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: HD\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: OA\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: SA\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-411.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-411.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-417.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-417.pdb)\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Couldnt find anything for OSM-S-418\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-523.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-523.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-544.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-544.pdb)\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Couldnt find anything for OSM-S-564\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-635.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-635.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-586.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-586.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-636.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-636.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-X-054.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-X-054.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-388.pdb)\n",
      "\n",
      "==============================\n",
      "*** Open Babel Warning  in PerceiveBondOrders\n",
      "  Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Docking_allcompounds/Ligands//OSM-S-388.pdb)\n",
      "\n"
     ]
    },
    {
     "data": {
      "text/html": [
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       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
       "      <th>score_diff</th>\n",
       "      <th>RMSD_diff</th>\n",
       "      <th>WT pose dist to mutation</th>\n",
       "      <th>Mut pose dist to mutation</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>OSM-S-201</td>\n",
       "      <td>Cc1c(Cl)cccc1NC(=O)c1cncc2nnc(-c3ccc(OC(F)F)cc...</td>\n",
       "      <td>4.730333</td>\n",
       "      <td>-7.6</td>\n",
       "      <td>-7.3</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>7.007650</td>\n",
       "      <td>2.197118</td>\n",
       "      <td>7.844269</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>OSM-S-202</td>\n",
       "      <td>O=C(Nc1cccc(Cl)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3...</td>\n",
       "      <td>0.211000</td>\n",
       "      <td>-7.7</td>\n",
       "      <td>-7.7</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.139319</td>\n",
       "      <td>8.269901</td>\n",
       "      <td>8.138224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>OSM-S-189</td>\n",
       "      <td>N#Cc1ccc(-c2nnc3cncc(OCCc4ccccc4Cl)n23)cc1</td>\n",
       "      <td>0.309000</td>\n",
       "      <td>-7.4</td>\n",
       "      <td>-7.6</td>\n",
       "      <td>0.2</td>\n",
       "      <td>10.564300</td>\n",
       "      <td>1.339914</td>\n",
       "      <td>4.422781</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>OSM-S-366</td>\n",
       "      <td>Fc1ccc(CCOc2cncc3nnc(-c4ccc(C(F)(F)F)nc4)n23)cc1F</td>\n",
       "      <td>0.391550</td>\n",
       "      <td>-7.5</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>1.3</td>\n",
       "      <td>7.610695</td>\n",
       "      <td>1.151107</td>\n",
       "      <td>5.426296</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>OSM-S-206</td>\n",
       "      <td>O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cncc2nnc(-...</td>\n",
       "      <td>0.309000</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.138830</td>\n",
       "      <td>3.782925</td>\n",
       "      <td>3.652446</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          ID                                             smiles      IC50  \\\n",
       "0  OSM-S-201  Cc1c(Cl)cccc1NC(=O)c1cncc2nnc(-c3ccc(OC(F)F)cc...  4.730333   \n",
       "1  OSM-S-202  O=C(Nc1cccc(Cl)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3...  0.211000   \n",
       "2  OSM-S-189         N#Cc1ccc(-c2nnc3cncc(OCCc4ccccc4Cl)n23)cc1  0.309000   \n",
       "3  OSM-S-366  Fc1ccc(CCOc2cncc3nnc(-c4ccc(C(F)(F)F)nc4)n23)cc1F  0.391550   \n",
       "4  OSM-S-206  O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cncc2nnc(-...  0.309000   \n",
       "\n",
       "   WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "0      -7.6       -7.3        -0.3   7.007650                  2.197118   \n",
       "1      -7.7       -7.7         0.0   0.139319                  8.269901   \n",
       "2      -7.4       -7.6         0.2  10.564300                  1.339914   \n",
       "3      -7.5       -8.8         1.3   7.610695                  1.151107   \n",
       "4      -9.1       -9.3         0.2   0.138830                  3.782925   \n",
       "\n",
       "   Mut pose dist to mutation  \n",
       "0                   7.844269  \n",
       "1                   8.138224  \n",
       "2                   4.422781  \n",
       "3                   5.426296  \n",
       "4                   3.652446  "
      ]
     },
     "execution_count": 966,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%cd /home/john/Documents/OSM4_docking/Docking_allcompounds/\n",
    "df_allcomp = mutation_effect_analysis('../osm_allmolecules.csv', mut_sel_str='resid 243 and name OG')\n",
    "df_allcomp.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 965,
   "id": "5fd8c01e",
   "metadata": {
    "hidden": true,
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/john/Documents/OSM4_docking/Docking_newcandidates\n",
      "8\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: A\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: HD\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: OA\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n",
      "/home/john/anaconda3/lib/python3.8/site-packages/MDAnalysis/topology/guessers.py:146: UserWarning: Failed to guess the mass for the following atom types: SA\n",
      "  warnings.warn(\"Failed to guess the mass for the following atom types: {}\".format(atom_type))\n"
     ]
    },
    {
     "data": {
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       "\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
       "      <th>score_diff</th>\n",
       "      <th>RMSD_diff</th>\n",
       "      <th>WT pose dist to mutation</th>\n",
       "      <th>Mut pose dist to mutation</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>OSM-LO-70</td>\n",
       "      <td>FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=CC(C...</td>\n",
       "      <td>0.3915</td>\n",
       "      <td>-8.6</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>0.6</td>\n",
       "      <td>0.989975</td>\n",
       "      <td>4.661857</td>\n",
       "      <td>4.435956</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>OMS-LO-74</td>\n",
       "      <td>FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=C(C(...</td>\n",
       "      <td>5.27</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>1.270816</td>\n",
       "      <td>4.250145</td>\n",
       "      <td>3.961435</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>OSM-LO-71</td>\n",
       "      <td>ClC1=CC2=C(OCO2)C=C1COC3=CN=CC4=NN=C(C5=CC=C(O...</td>\n",
       "      <td>&gt;25</td>\n",
       "      <td>-8.6</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>2.016588</td>\n",
       "      <td>5.000259</td>\n",
       "      <td>3.805630</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>OSM-LO-73</td>\n",
       "      <td>FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCCOC3=CC(F)...</td>\n",
       "      <td>1.34</td>\n",
       "      <td>-7.7</td>\n",
       "      <td>-7.8</td>\n",
       "      <td>0.1</td>\n",
       "      <td>1.371525</td>\n",
       "      <td>3.649687</td>\n",
       "      <td>3.654106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>OSM-LO-72</td>\n",
       "      <td>COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...</td>\n",
       "      <td>0.07685</td>\n",
       "      <td>-8.4</td>\n",
       "      <td>-8.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.294784</td>\n",
       "      <td>2.219047</td>\n",
       "      <td>3.568170</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          ID                                             smiles     IC50  \\\n",
       "0  OSM-LO-70  FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=CC(C...   0.3915   \n",
       "1  OMS-LO-74  FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC4=CC=C(C(...     5.27   \n",
       "2  OSM-LO-71  ClC1=CC2=C(OCO2)C=C1COC3=CN=CC4=NN=C(C5=CC=C(O...      >25   \n",
       "3  OSM-LO-73  FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCCOC3=CC(F)...     1.34   \n",
       "4  OSM-LO-72  COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...  0.07685   \n",
       "\n",
       "   WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "0      -8.6       -9.2         0.6   0.989975                  4.661857   \n",
       "1      -8.8       -8.5        -0.3   1.270816                  4.250145   \n",
       "2      -8.6       -8.5        -0.1   2.016588                  5.000259   \n",
       "3      -7.7       -7.8         0.1   1.371525                  3.649687   \n",
       "4      -8.4       -8.4         0.0   7.294784                  2.219047   \n",
       "\n",
       "   Mut pose dist to mutation  \n",
       "0                   4.435956  \n",
       "1                   3.961435  \n",
       "2                   3.805630  \n",
       "3                   3.654106  \n",
       "4                   3.568170  "
      ]
     },
     "execution_count": 965,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%cd /home/john/Documents/OSM4_docking/Docking_newcandidates/\n",
    "df_newcand = mutation_effect_analysis('../osm_newcandidates.csv', mut_sel_str='resid 243 and name OG')\n",
    "df_newcand.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "62a3f157",
   "metadata": {},
   "source": [
    "#### Distance from G358S distribution"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d71b2718",
   "metadata": {},
   "source": [
    "I shall define being affected by the mutation as there being one of the predicted binding modes in proximity to the mutation and there being a difference in affinity between them. If the score difference is negative, than the 358S mutation has reduced the affinity of the compound. If positive, than the mutant has increased affinity.\n",
    "\n",
    "The location of the serine has been defined as the position of the oxygen in its side chain. And proximity to it, as 3.5 A - this around hydrogen bonding distance to it. This cutoff is for both WT and mutatnt, so the distances of the WT poses shorter than what is typically possible. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1038,
   "id": "b5383a04",
   "metadata": {},
   "outputs": [],
   "source": [
    "proximity_cutoff = 3.5\n",
    "\n",
    "# returns df of poses in proximity for the inputted df\n",
    "prox = lambda df : df[(df['WT pose dist to mutation'] <= proximity_cutoff )\n",
    "             | (df['Mut pose dist to mutation'] <= proximity_cutoff)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1058,
   "id": "3ee832ec",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<AxesSubplot:xlabel='WT pose dist to mutation', ylabel='Count'>"
      ]
     },
     "execution_count": 1058,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "sns.histplot(data=df_newcand, x='WT pose dist to mutation', bins=range(0, 7,1), color='blue')\n",
    "sns.histplot(data=df_newcand, x='Mut pose dist to mutation', bins=range(0, 7,1), color='orange')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1060,
   "id": "2e939b8f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "sns.histplot(data=df_allcomp, x='WT pose dist to mutation', bins=range(0, 19,1), color='blue')\n",
    "sns.histplot(data=df_allcomp, x='Mut pose dist to mutation', bins=range(0, 19,1), color='orange')\n",
    "plt.xticks=range(0, 19,1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1061,
   "id": "01b3a159",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2 of the new compounds bind in proximity to G358S\n",
      "184 of all compounds bind in proximity to G358S\n"
     ]
    }
   ],
   "source": [
    "print(f'{len(prox(df_newcand))} of the new compounds bind in proximity to G358S')\n",
    "print(f'{len(prox(df_allcomp))} of all compounds bind in proximity to G358S')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7a00db28",
   "metadata": {},
   "source": [
    "#### Effect of mutation on compounds that can bind in proximity"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1042,
   "id": "ee470627",
   "metadata": {},
   "outputs": [],
   "source": [
    "from IPython.display import display\n",
    "def show_effects(df):\n",
    "    \n",
    "    \n",
    "    df_cut = prox(df)[df['score_diff'] < 0]\n",
    "    print(f'Compounds for which the mutation decreases affinty (prediction: reduced susceptbility)')\n",
    "    print(f'{len(df_cut)} compounds total')\n",
    "    display(df_cut.head())\n",
    "    print('#################################')\n",
    "    print()\n",
    "    \n",
    "    df_cut = prox(df)[df['score_diff'] > 0]\n",
    "    print(f'Compounds for which the mutation increases affinty (prediction: increased susceptbility)')\n",
    "    print(f'{len(df_cut)} compounds total')\n",
    "    display(df_cut.head())\n",
    "    print('#################################')\n",
    "    print()\n",
    "    \n",
    "    df_cut = prox(df)[df['score_diff'] == 0]\n",
    "    print(f'Compounds for which the mutation causes no change (prediction: no effect?)')\n",
    "    print(f'{len(df_cut)} compounds total')\n",
    "    display(df_cut.head())\n",
    "    print('#################################')\n",
    "    print()\n",
    "    \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1052,
   "id": "48ccd3ac",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Compounds for which the mutation decreases affinty (prediction: reduced susceptbility)\n",
      "0 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:5: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] < 0]\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
       "      <th>score_diff</th>\n",
       "      <th>RMSD_diff</th>\n",
       "      <th>WT pose dist to mutation</th>\n",
       "      <th>Mut pose dist to mutation</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "Empty DataFrame\n",
       "Columns: [ID, smiles, IC50, WT_score, Mut_score, score_diff, RMSD_diff, WT pose dist to mutation, Mut pose dist to mutation]\n",
       "Index: []"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n",
      "Compounds for which the mutation increases affinty (prediction: increased susceptbility)\n",
      "1 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:12: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] > 0]\n"
     ]
    },
    {
     "data": {
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       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
       "      <th>score_diff</th>\n",
       "      <th>RMSD_diff</th>\n",
       "      <th>WT pose dist to mutation</th>\n",
       "      <th>Mut pose dist to mutation</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>OSM-LO-76</td>\n",
       "      <td>FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3=CSC(=C3...</td>\n",
       "      <td>2.46</td>\n",
       "      <td>-7.4</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.6</td>\n",
       "      <td>6.995817</td>\n",
       "      <td>1.524801</td>\n",
       "      <td>3.739392</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          ID                                             smiles  IC50  \\\n",
       "5  OSM-LO-76  FC(F)OC1=CC=C(C=C1)C1=NN=C2C=NC=C(OCC3=CSC(=C3...  2.46   \n",
       "\n",
       "   WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "5      -7.4       -8.0         0.6   6.995817                  1.524801   \n",
       "\n",
       "   Mut pose dist to mutation  \n",
       "5                   3.739392  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n",
      "Compounds for which the mutation causes no change (prediction: no effect?)\n",
      "1 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:19: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] == 0]\n"
     ]
    },
    {
     "data": {
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       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
       "      <th>score_diff</th>\n",
       "      <th>RMSD_diff</th>\n",
       "      <th>WT pose dist to mutation</th>\n",
       "      <th>Mut pose dist to mutation</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>OSM-LO-72</td>\n",
       "      <td>COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...</td>\n",
       "      <td>0.07685</td>\n",
       "      <td>-8.4</td>\n",
       "      <td>-8.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.294784</td>\n",
       "      <td>2.219047</td>\n",
       "      <td>3.56817</td>\n",
       "    </tr>\n",
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       "</table>\n",
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      ],
      "text/plain": [
       "          ID                                             smiles     IC50  \\\n",
       "4  OSM-LO-72  COC(COC1=CN=CC2=NN=C(N12)C1=CC=C(OC(F)F)C=C1)C...  0.07685   \n",
       "\n",
       "   WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "4      -8.4       -8.4         0.0   7.294784                  2.219047   \n",
       "\n",
       "   Mut pose dist to mutation  \n",
       "4                    3.56817  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n"
     ]
    }
   ],
   "source": [
    "show_effects(df_newcand)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8b2da4bc",
   "metadata": {},
   "source": [
    "The docking predicts that none of the new candidates will have a reduced susceptibility, OSM-LO-76 will have increased affinty towards G358S. This would be great, if I actually believed the results. See section 2.1.  \n",
    "\n",
    "OSM-LO-72, the compound with the lowest IC50, binds in proximity, but does not have any predicted change in affinity upon mutating the protein. I'm not super convinced that if it did bind there (big if), that the introduction of a serine would not have any effect on affinity. So I can't say if it should increase or decrease affinity, but surely it's not zero. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1044,
   "id": "ab9993af",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Compounds for which the mutation decreases affinty (prediction: reduced susceptbility)\n",
      "70 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:5: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] < 0]\n"
     ]
    },
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       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
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       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>OSM-S-201</td>\n",
       "      <td>Cc1c(Cl)cccc1NC(=O)c1cncc2nnc(-c3ccc(OC(F)F)cc...</td>\n",
       "      <td>4.730333</td>\n",
       "      <td>-7.6</td>\n",
       "      <td>-7.3</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>7.007650</td>\n",
       "      <td>2.197118</td>\n",
       "      <td>7.844269</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>OSM-S-410</td>\n",
       "      <td>O=C(Nc1ccc(Cl)cc1)c1c[nH]c(=O)c2nnc(-c3ccc(OC(...</td>\n",
       "      <td>5.000000</td>\n",
       "      <td>-7.9</td>\n",
       "      <td>-7.3</td>\n",
       "      <td>-0.6</td>\n",
       "      <td>6.653922</td>\n",
       "      <td>1.464499</td>\n",
       "      <td>8.048493</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>OSM-S-411</td>\n",
       "      <td>O=C(Nc1cc[n+]([O-])c(C(F)(F)F)c1)c1cncc2nnc(-c...</td>\n",
       "      <td>2.070000</td>\n",
       "      <td>-7.8</td>\n",
       "      <td>-7.5</td>\n",
       "      <td>-0.3</td>\n",
       "      <td>6.598884</td>\n",
       "      <td>1.023558</td>\n",
       "      <td>2.759246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>OSM-S-394</td>\n",
       "      <td>FS(F)(F)(F)(F)c1ccc(-c2nnc3cncc(OCCc4ccccc4)n2...</td>\n",
       "      <td>0.480000</td>\n",
       "      <td>-7.6</td>\n",
       "      <td>-7.4</td>\n",
       "      <td>-0.2</td>\n",
       "      <td>8.196715</td>\n",
       "      <td>1.205946</td>\n",
       "      <td>7.791954</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>OSM-S-402</td>\n",
       "      <td>Clc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5)n23...</td>\n",
       "      <td>2.530000</td>\n",
       "      <td>-7.1</td>\n",
       "      <td>-7.0</td>\n",
       "      <td>-0.1</td>\n",
       "      <td>6.861494</td>\n",
       "      <td>1.393604</td>\n",
       "      <td>8.290907</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "           ID                                             smiles      IC50  \\\n",
       "0   OSM-S-201  Cc1c(Cl)cccc1NC(=O)c1cncc2nnc(-c3ccc(OC(F)F)cc...  4.730333   \n",
       "5   OSM-S-410  O=C(Nc1ccc(Cl)cc1)c1c[nH]c(=O)c2nnc(-c3ccc(OC(...  5.000000   \n",
       "6   OSM-S-411  O=C(Nc1cc[n+]([O-])c(C(F)(F)F)c1)c1cncc2nnc(-c...  2.070000   \n",
       "11  OSM-S-394  FS(F)(F)(F)(F)c1ccc(-c2nnc3cncc(OCCc4ccccc4)n2...  0.480000   \n",
       "19  OSM-S-402  Clc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5)n23...  2.530000   \n",
       "\n",
       "    WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "0       -7.6       -7.3        -0.3   7.007650                  2.197118   \n",
       "5       -7.9       -7.3        -0.6   6.653922                  1.464499   \n",
       "6       -7.8       -7.5        -0.3   6.598884                  1.023558   \n",
       "11      -7.6       -7.4        -0.2   8.196715                  1.205946   \n",
       "19      -7.1       -7.0        -0.1   6.861494                  1.393604   \n",
       "\n",
       "    Mut pose dist to mutation  \n",
       "0                    7.844269  \n",
       "5                    8.048493  \n",
       "6                    2.759246  \n",
       "11                   7.791954  \n",
       "19                   8.290907  "
      ]
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     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n",
      "Compounds for which the mutation increases affinty (prediction: increased susceptbility)\n",
      "104 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:12: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] > 0]\n"
     ]
    },
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       "      <th></th>\n",
       "      <th>ID</th>\n",
       "      <th>smiles</th>\n",
       "      <th>IC50</th>\n",
       "      <th>WT_score</th>\n",
       "      <th>Mut_score</th>\n",
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       "  <tbody>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>OSM-S-189</td>\n",
       "      <td>N#Cc1ccc(-c2nnc3cncc(OCCc4ccccc4Cl)n23)cc1</td>\n",
       "      <td>0.30900</td>\n",
       "      <td>-7.4</td>\n",
       "      <td>-7.6</td>\n",
       "      <td>0.2</td>\n",
       "      <td>10.564300</td>\n",
       "      <td>1.339914</td>\n",
       "      <td>4.422781</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>OSM-S-366</td>\n",
       "      <td>Fc1ccc(CCOc2cncc3nnc(-c4ccc(C(F)(F)F)nc4)n23)cc1F</td>\n",
       "      <td>0.39155</td>\n",
       "      <td>-7.5</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>1.3</td>\n",
       "      <td>7.610695</td>\n",
       "      <td>1.151107</td>\n",
       "      <td>5.426296</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>OSM-S-393</td>\n",
       "      <td>COC(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)(OC)c1c...</td>\n",
       "      <td>0.15700</td>\n",
       "      <td>-7.2</td>\n",
       "      <td>-8.1</td>\n",
       "      <td>0.9</td>\n",
       "      <td>9.252952</td>\n",
       "      <td>2.212463</td>\n",
       "      <td>4.017581</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>OSM-S-397</td>\n",
       "      <td>FC(F)Oc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5...</td>\n",
       "      <td>4.80000</td>\n",
       "      <td>-7.4</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.6</td>\n",
       "      <td>1.467825</td>\n",
       "      <td>2.291821</td>\n",
       "      <td>3.524912</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>OSM-S-401</td>\n",
       "      <td>Clc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5)n23...</td>\n",
       "      <td>8.00000</td>\n",
       "      <td>-7.0</td>\n",
       "      <td>-7.1</td>\n",
       "      <td>0.1</td>\n",
       "      <td>7.086470</td>\n",
       "      <td>1.534136</td>\n",
       "      <td>7.791124</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "           ID                                             smiles     IC50  \\\n",
       "2   OSM-S-189         N#Cc1ccc(-c2nnc3cncc(OCCc4ccccc4Cl)n23)cc1  0.30900   \n",
       "3   OSM-S-366  Fc1ccc(CCOc2cncc3nnc(-c4ccc(C(F)(F)F)nc4)n23)cc1F  0.39155   \n",
       "10  OSM-S-393  COC(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)(OC)c1c...  0.15700   \n",
       "14  OSM-S-397  FC(F)Oc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5...  4.80000   \n",
       "18  OSM-S-401  Clc1ccc(-c2nnc3cncc(OCC45CC6CC(CC(C6)C4)C5)n23...  8.00000   \n",
       "\n",
       "    WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "2       -7.4       -7.6         0.2  10.564300                  1.339914   \n",
       "3       -7.5       -8.8         1.3   7.610695                  1.151107   \n",
       "10      -7.2       -8.1         0.9   9.252952                  2.212463   \n",
       "14      -7.4       -8.0         0.6   1.467825                  2.291821   \n",
       "18      -7.0       -7.1         0.1   7.086470                  1.534136   \n",
       "\n",
       "    Mut pose dist to mutation  \n",
       "2                    4.422781  \n",
       "3                    5.426296  \n",
       "10                   4.017581  \n",
       "14                   3.524912  \n",
       "18                   7.791124  "
      ]
     },
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    {
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     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n",
      "Compounds for which the mutation causes no change (prediction: no effect?)\n",
      "10 compounds total\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_484628/3239526786.py:19: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df_cut = prox(df)[df['score_diff'] == 0]\n"
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       "      <th>ID</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>OSM-S-507</td>\n",
       "      <td>O=C(c1ccc(-c2nnc3cncc(OCCc4ccc(F)c(F)c4)n23)cc...</td>\n",
       "      <td>10.00</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.131831</td>\n",
       "      <td>1.534959</td>\n",
       "      <td>3.372713</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>OSM-S-543</td>\n",
       "      <td>Fc1ccc(CCOc2nccn3c(-n4cccn4)nnc23)cc1F</td>\n",
       "      <td>19.00</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.367972</td>\n",
       "      <td>2.264796</td>\n",
       "      <td>2.955092</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>146</th>\n",
       "      <td>OSM-S-621</td>\n",
       "      <td>c1ccc(CCOc2nccn3c(-c4ccccc4)nnc23)cc1</td>\n",
       "      <td>8.73</td>\n",
       "      <td>-7.9</td>\n",
       "      <td>-7.9</td>\n",
       "      <td>0.0</td>\n",
       "      <td>20.714994</td>\n",
       "      <td>9.860264</td>\n",
       "      <td>3.403171</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>149</th>\n",
       "      <td>OSM-S-627</td>\n",
       "      <td>COc1ccc(-c2nnc3c(SCCc4ccccc4)nccn23)cc1</td>\n",
       "      <td>25.00</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.757025</td>\n",
       "      <td>2.372913</td>\n",
       "      <td>2.756402</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>182</th>\n",
       "      <td>OSM-S-678</td>\n",
       "      <td>O=[N+]([O-])c1ccccc1-c1nnc2cncc(OCCc3ccccc3)n12</td>\n",
       "      <td>25.00</td>\n",
       "      <td>-7.1</td>\n",
       "      <td>-7.1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.210235</td>\n",
       "      <td>3.120777</td>\n",
       "      <td>3.458731</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "            ID                                             smiles   IC50  \\\n",
       "48   OSM-S-507  O=C(c1ccc(-c2nnc3cncc(OCCc4ccc(F)c(F)c4)n23)cc...  10.00   \n",
       "87   OSM-S-543             Fc1ccc(CCOc2nccn3c(-n4cccn4)nnc23)cc1F  19.00   \n",
       "146  OSM-S-621              c1ccc(CCOc2nccn3c(-c4ccccc4)nnc23)cc1   8.73   \n",
       "149  OSM-S-627            COc1ccc(-c2nnc3c(SCCc4ccccc4)nccn23)cc1  25.00   \n",
       "182  OSM-S-678    O=[N+]([O-])c1ccccc1-c1nnc2cncc(OCCc3ccccc3)n12  25.00   \n",
       "\n",
       "     WT_score  Mut_score  score_diff  RMSD_diff  WT pose dist to mutation  \\\n",
       "48       -8.5       -8.5         0.0   6.131831                  1.534959   \n",
       "87       -8.0       -8.0         0.0   0.367972                  2.264796   \n",
       "146      -7.9       -7.9         0.0  20.714994                  9.860264   \n",
       "149      -8.0       -8.0         0.0   0.757025                  2.372913   \n",
       "182      -7.1       -7.1         0.0   0.210235                  3.120777   \n",
       "\n",
       "     Mut pose dist to mutation  \n",
       "48                    3.372713  \n",
       "87                    2.955092  \n",
       "146                   3.403171  \n",
       "149                   2.756402  \n",
       "182                   3.458731  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "#################################\n",
      "\n"
     ]
    }
   ],
   "source": [
    "show_effects(df_allcomp)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "c7dd3bd9",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "id": "f65592a2",
   "metadata": {},
   "source": [
    "### Sanity check: Binding pose reproducibility"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5731d830",
   "metadata": {},
   "source": [
    "If a compound does not bind in proximimty to G358S in either isoform, than the binding position should be the same between isoforms if we have sampled sufficiently. \n",
    "\n",
    "To assess this I will look at the RMSD difference between poses not in proximity to G358S."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1045,
   "id": "4211f608",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_combined = pd.concat([df_allcomp, df_newcand])\n",
    "df_combined.index = range(len(df_combined))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1046,
   "id": "23f14f01",
   "metadata": {},
   "outputs": [],
   "source": [
    "# select df of those not in proximity\n",
    "df_notprox = df_combined[~df_combined.isin(prox(df_combined))].dropna()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1047,
   "id": "138215cb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 1.0, 'RMSD difference of poses between isoforms (for those not in proximity to G358S)')"
      ]
     },
     "execution_count": 1047,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "sns.histplot(data=df_notprox, x='RMSD_diff', bins=range(0,25,1))\n",
    "plt.title('RMSD difference of poses between isoforms (for those not in proximity to G358S)')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2619a39b",
   "metadata": {},
   "source": [
    "If the Exhaustiveness is sufficient, then ideally, all RMSD_diff values would be less than 2A (If an RMSD < 2A is considered an identical pose). Majority are under 2A. Energy landscapes can be very rugged, so I'm not super concerned that for the number of poses >2A RMSD diff is indicative of systematic undersampling. "
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.11"
  },
  "toc": {
   "base_numbering": 1,
   "nav_menu": {},
   "number_sections": true,
   "sideBar": true,
   "skip_h1_title": false,
   "title_cell": "Table of Contents",
   "title_sidebar": "Contents",
   "toc_cell": false,
   "toc_position": {},
   "toc_section_display": true,
   "toc_window_display": true
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}