os deals.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 252,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import os"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import glob, os\n",
    "import numpy as np\n",
    "import pandas as pd \n",
    "\n",
    "# os.chdir(\"data/ligands/sdf\")\n",
    "li = []\n",
    "for file in os.listdir(\"C:\\Projects\\PSFM_diploma\\Searching\\data\\ligands\\sdf\"):\n",
    "    li.append(file.split('.'))\n",
    "df = pd.DataFrame(li, columns=[\"id\", 'source', 'd'])\n",
    "df['id'] = df['id'].astype('int')\n",
    "df = df.sort_values('id', ascending = True)\n",
    "df = df.set_index('id')\n",
    "\n",
    "df.to_csv('C:/Projects/PSFM_diploma/Searching/temp.tsv', sep='\\t')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1000lig.sdf\n",
      "1001lig.sdf\n",
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      "95lig.sdf\n",
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      "970lig.sdf\n",
      "971lig.sdf\n",
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      "973lig.sdf\n",
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      "978lig.sdf\n",
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      "97lig.sdf\n",
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      "987lig.sdf\n",
      "988lig.sdf\n",
      "989lig.sdf\n",
      "98lig.sdf\n",
      "990lig.sdf\n",
      "991lig.sdf\n",
      "992lig.sdf\n",
      "993lig.sdf\n",
      "994lig.sdf\n",
      "995lig.sdf\n",
      "996lig.sdf\n",
      "997lig.sdf\n",
      "998lig.sdf\n",
      "999lig.sdf\n",
      "99lig.sdf\n",
      "9lig.sdf\n"
     ]
    }
   ],
   "source": [
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/ligands/sdf/\"\n",
    "for file in os.listdir(dir):\n",
    "  parts = file.split('.')\n",
    "  print(file)\n",
    "  # os.rename(dir+file, dir+parts[0]+'.'+parts[2])\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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     ]
    }
   ],
   "source": [
    "dir_old = \"C:/Projects/PSFM_diploma/Searching/data/ligands/sdf/\"\n",
    "dir_old = \"C:/Projects/PSFM_diploma/Searching/data/ligands/group/\"\n",
    "\n",
    "# for file in os.listdir(dir):\n",
    "\n",
    "df = pd.read_csv('C:/Projects/PSFM_diploma/Searching/grouping.tsv', sep='\\t')\n",
    "for i, row in df.iterrows():\n",
    "  print(i, row['#'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1lig.pdbqt\n",
      "10.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/10lig.pdbqt\n",
      "100.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/100lig.pdbqt\n",
      "1000.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1000lig.pdbqt\n",
      "1001.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1001lig.pdbqt\n",
      "1002.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1002lig.pdbqt\n",
      "1003.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1003lig.pdbqt\n",
      "1004.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1004lig.pdbqt\n",
      "1005.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1005lig.pdbqt\n",
      "1006.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1006lig.pdbqt\n",
      "1007.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/1007lig.pdbqt\n",
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      "101.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/101lig.pdbqt\n",
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      "871.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/871lig.pdbqt\n",
      "872.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/872lig.pdbqt\n",
      "873.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/873lig.pdbqt\n",
      "874.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/874lig.pdbqt\n",
      "875.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/875lig.pdbqt\n",
      "876.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/876lig.pdbqt\n",
      "877.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/877lig.pdbqt\n",
      "878.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/878lig.pdbqt\n",
      "879.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/879lig.pdbqt\n",
      "88.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/88lig.pdbqt\n",
      "880.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/880lig.pdbqt\n",
      "881.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/881lig.pdbqt\n",
      "882.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/882lig.pdbqt\n",
      "883.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/883lig.pdbqt\n",
      "884.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/884lig.pdbqt\n",
      "885.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/885lig.pdbqt\n",
      "886.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/886lig.pdbqt\n",
      "887.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/887lig.pdbqt\n",
      "888.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/888lig.pdbqt\n",
      "889.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/889lig.pdbqt\n",
      "89.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/89lig.pdbqt\n",
      "890.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/890lig.pdbqt\n",
      "891.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/891lig.pdbqt\n",
      "892.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/892lig.pdbqt\n",
      "893.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/893lig.pdbqt\n",
      "894.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/894lig.pdbqt\n",
      "895.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/895lig.pdbqt\n",
      "896.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/896lig.pdbqt\n",
      "897.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/897lig.pdbqt\n",
      "898.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/898lig.pdbqt\n",
      "899.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/899lig.pdbqt\n",
      "9.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/9lig.pdbqt\n",
      "90.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/90lig.pdbqt\n",
      "900.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/900lig.pdbqt\n",
      "901.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/901lig.pdbqt\n",
      "902.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/902lig.pdbqt\n",
      "903.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/903lig.pdbqt\n",
      "904.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/904lig.pdbqt\n",
      "905.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/905lig.pdbqt\n",
      "906.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/906lig.pdbqt\n",
      "907.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/907lig.pdbqt\n",
      "908.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/908lig.pdbqt\n",
      "909.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/909lig.pdbqt\n",
      "91.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/91lig.pdbqt\n",
      "910.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/910lig.pdbqt\n",
      "911.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/911lig.pdbqt\n",
      "912.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/912lig.pdbqt\n",
      "913.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/913lig.pdbqt\n",
      "914.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/914lig.pdbqt\n",
      "915.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/915lig.pdbqt\n",
      "916.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/916lig.pdbqt\n",
      "917.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/917lig.pdbqt\n",
      "918.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/918lig.pdbqt\n",
      "919.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/919lig.pdbqt\n",
      "92.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/92lig.pdbqt\n",
      "920.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/920lig.pdbqt\n",
      "921.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/921lig.pdbqt\n",
      "922.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/922lig.pdbqt\n",
      "923.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/923lig.pdbqt\n",
      "924.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/924lig.pdbqt\n",
      "925.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/925lig.pdbqt\n",
      "926.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/926lig.pdbqt\n",
      "927.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/927lig.pdbqt\n",
      "928.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/928lig.pdbqt\n",
      "929.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/929lig.pdbqt\n",
      "93.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/93lig.pdbqt\n",
      "930.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/930lig.pdbqt\n",
      "931.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/931lig.pdbqt\n",
      "932.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/932lig.pdbqt\n",
      "933.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/933lig.pdbqt\n",
      "934.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/934lig.pdbqt\n",
      "935.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/935lig.pdbqt\n",
      "936.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/936lig.pdbqt\n",
      "937.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/937lig.pdbqt\n",
      "938.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/938lig.pdbqt\n",
      "939.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/939lig.pdbqt\n",
      "94.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/94lig.pdbqt\n",
      "940.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/940lig.pdbqt\n",
      "941.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/941lig.pdbqt\n",
      "942.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/942lig.pdbqt\n",
      "943.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/943lig.pdbqt\n",
      "944.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/944lig.pdbqt\n",
      "945.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/945lig.pdbqt\n",
      "946.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/946lig.pdbqt\n",
      "947.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/947lig.pdbqt\n",
      "948.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/948lig.pdbqt\n",
      "949.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/949lig.pdbqt\n",
      "95.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/95lig.pdbqt\n",
      "950.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/950lig.pdbqt\n",
      "951.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/951lig.pdbqt\n",
      "952.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/952lig.pdbqt\n",
      "953.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/953lig.pdbqt\n",
      "954.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/954lig.pdbqt\n",
      "955.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/955lig.pdbqt\n",
      "956.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/956lig.pdbqt\n",
      "957.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/957lig.pdbqt\n",
      "958.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/958lig.pdbqt\n",
      "959.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/959lig.pdbqt\n",
      "96.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/96lig.pdbqt\n",
      "960.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/960lig.pdbqt\n",
      "961.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/961lig.pdbqt\n",
      "962.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/962lig.pdbqt\n",
      "963.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/963lig.pdbqt\n",
      "964.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/964lig.pdbqt\n",
      "965.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/965lig.pdbqt\n",
      "966.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/966lig.pdbqt\n",
      "967.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/967lig.pdbqt\n",
      "968.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/968lig.pdbqt\n",
      "969.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/969lig.pdbqt\n",
      "97.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/97lig.pdbqt\n",
      "970.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/970lig.pdbqt\n",
      "971.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/971lig.pdbqt\n",
      "972.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/972lig.pdbqt\n",
      "973.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/973lig.pdbqt\n",
      "974.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/974lig.pdbqt\n",
      "975.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/975lig.pdbqt\n",
      "976.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/976lig.pdbqt\n",
      "977.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/977lig.pdbqt\n",
      "978.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/978lig.pdbqt\n",
      "979.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/979lig.pdbqt\n",
      "98.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/98lig.pdbqt\n",
      "980.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/980lig.pdbqt\n",
      "981.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/981lig.pdbqt\n",
      "982.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/982lig.pdbqt\n",
      "983.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/983lig.pdbqt\n",
      "984.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/984lig.pdbqt\n",
      "985.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/985lig.pdbqt\n",
      "986.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/986lig.pdbqt\n",
      "987.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/987lig.pdbqt\n",
      "988.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/988lig.pdbqt\n",
      "989.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/989lig.pdbqt\n",
      "99.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/99lig.pdbqt\n",
      "990.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/990lig.pdbqt\n",
      "991.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/991lig.pdbqt\n",
      "992.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/992lig.pdbqt\n",
      "993.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/993lig.pdbqt\n",
      "994.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/994lig.pdbqt\n",
      "995.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/995lig.pdbqt\n",
      "996.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/996lig.pdbqt\n",
      "997.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/997lig.pdbqt\n",
      "998.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/998lig.pdbqt\n",
      "999.pdbqt C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/999lig.pdbqt\n"
     ]
    }
   ],
   "source": [
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt/\"\n",
    "for file in os.listdir(dir):\n",
    "  parts = file.split('.')\n",
    "  new =  dir+parts[0]+'lig.'+parts[1]\n",
    "  print(file, new)\n",
    "  os.rename(dir+file,new)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "AF-O00206-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/23tar.pdb\n",
      "AF-O00238-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/21tar.pdb\n",
      "AF-O14818-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/74tar.pdb\n",
      "AF-O15392-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/50tar.pdb\n",
      "AF-O15440-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/46tar.pdb\n",
      "AF-O43741-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/36tar.pdb\n",
      "AF-O60674-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/17tar.pdb\n",
      "AF-O95985-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/56tar.pdb\n",
      "AF-P01137-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/29tar.pdb\n",
      "AF-P01375-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/65tar.pdb\n",
      "AF-P01584-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/22tar.pdb\n",
      "AF-P04035-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/24tar.pdb\n",
      "AF-P04839-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/40tar.pdb\n",
      "AF-P05186-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/1tar.pdb\n",
      "AF-P05187-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/68tar.pdb\n",
      "AF-P05231-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/66tar.pdb\n",
      "AF-P08047-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/88tar.pdb\n",
      "AF-P09211-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/48tar.pdb\n",
      "AF-P0A0N5-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/51tar.pdb\n",
      "AF-P10276-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/94tar.pdb\n",
      "AF-P10600-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/30tar.pdb\n",
      "AF-P10696-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/67tar.pdb\n",
      "AF-P10826-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/93tar.pdb\n",
      "AF-P11387-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/53tar.pdb\n",
      "AF-P11388-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/52tar.pdb\n",
      "AF-P11473-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/45tar.pdb\n",
      "AF-P12643-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/27tar.pdb\n",
      "AF-P13631-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/92tar.pdb\n",
      "AF-P16152-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/47tar.pdb\n",
      "AF-P17936-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/95tar.pdb\n",
      "AF-P19793-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/91tar.pdb\n",
      "AF-P19838-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/3tar.pdb\n",
      "AF-P20618-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/78tar.pdb\n",
      "AF-P21695-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/42tar.pdb\n",
      "AF-P22004-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/28tar.pdb\n",
      "AF-P23458-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/16tar.pdb\n",
      "AF-P25786-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/76tar.pdb\n",
      "AF-P25787-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/87tar.pdb\n",
      "AF-P25788-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/82tar.pdb\n",
      "AF-P25789-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/77tar.pdb\n",
      "AF-P28062-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/80tar.pdb\n",
      "AF-P28065-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/79tar.pdb\n",
      "AF-P28066-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/83tar.pdb\n",
      "AF-P28070-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/73tar.pdb\n",
      "AF-P28072-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/75tar.pdb\n",
      "AF-P28074-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/71tar.pdb\n",
      "AF-P28702-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/89tar.pdb\n",
      "AF-P29474-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/64tar.pdb\n",
      "AF-P29475-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/62tar.pdb\n",
      "AF-P29597-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/19tar.pdb\n",
      "AF-P30101-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/61tar.pdb\n",
      "AF-P31749-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/31tar.pdb\n",
      "AF-P31751-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/32tar.pdb\n",
      "AF-P35228-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/63tar.pdb\n",
      "AF-P35354-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/10tar.pdb\n",
      "AF-P35613-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/7tar.pdb\n",
      "AF-P35916-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/49tar.pdb\n",
      "AF-P36888-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/20tar.pdb\n",
      "AF-P36894-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/8tar.pdb\n",
      "AF-P36897-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/58tar.pdb\n",
      "AF-P37173-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/59tar.pdb\n",
      "AF-P37231-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/44tar.pdb\n",
      "AF-P40306-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/81tar.pdb\n",
      "AF-P47989-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/26tar.pdb\n",
      "AF-P48443-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/90tar.pdb\n",
      "AF-P49720-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/72tar.pdb\n",
      "AF-P49721-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/86tar.pdb\n",
      "AF-P49768-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/12tar.pdb\n",
      "AF-P52333-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/18tar.pdb\n",
      "AF-P54619-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/37tar.pdb\n",
      "AF-P54646-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/34tar.pdb\n",
      "AF-P60900-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/85tar.pdb\n",
      "AF-P62736-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/5tar.pdb\n",
      "AF-Q00653-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/2tar.pdb\n",
      "AF-Q02880-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/54tar.pdb\n",
      "AF-Q03167-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/60tar.pdb\n",
      "AF-Q04206-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/4tar.pdb\n",
      "AF-Q04771-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/6tar.pdb\n",
      "AF-Q13131-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/11tar.pdb\n",
      "AF-Q13472-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/55tar.pdb\n",
      "AF-Q15238-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/96tar.pdb\n",
      "AF-Q16134-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/69tar.pdb\n",
      "AF-Q6UY14-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/25tar.pdb\n",
      "AF-Q6V0L0-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/97tar.pdb\n",
      "AF-Q8WW43-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/43tar.pdb\n",
      "AF-Q92542-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/13tar.pdb\n",
      "AF-Q969P6-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/57tar.pdb\n",
      "AF-Q96BI3-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/14tar.pdb\n",
      "AF-Q96P20-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/9tar.pdb\n",
      "AF-Q99436-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/84tar.pdb\n",
      "AF-Q99685-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/70tar.pdb\n",
      "AF-Q9NZ42-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/15tar.pdb\n",
      "AF-Q9UGI9-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/39tar.pdb\n",
      "AF-Q9UGJ0-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/38tar.pdb\n",
      "AF-Q9Y243-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/33tar.pdb\n",
      "AF-Q9Y478-F1-model_v2.pdb C:/Projects/PSFM_diploma/Searching/data/targets/pdb/35tar.pdb\n"
     ]
    }
   ],
   "source": [
    "import pandas as pd \n",
    "df = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp2.tsv', sep='\\t')\n",
    "df\n",
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/targets/pdb/\"\n",
    "\n",
    "for file in os.listdir(dir):\n",
    "  parts = file.split('.')\n",
    "  id = df.loc[df['AlphaFold id']==parts[0], '#'].values[0]\n",
    "  new =  dir+str(id)+'tar.'+parts[1]\n",
    "  print(file, new)\n",
    "  os.rename(dir+file,new)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 107,
   "metadata": {},
   "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>id2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>3224</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>3225</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>3226</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3227</td>\n",
       "      <td>6</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>3228</td>\n",
       "      <td>7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>3229</td>\n",
       "      <td>8</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>3230</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>3231</td>\n",
       "      <td>10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>3232</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>3233</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>3234</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>3235</td>\n",
       "      <td>14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>3236</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>3237</td>\n",
       "      <td>16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>3238</td>\n",
       "      <td>17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>3239</td>\n",
       "      <td>19</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>3240</td>\n",
       "      <td>20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>3241</td>\n",
       "      <td>21</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>3242</td>\n",
       "      <td>22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>3243</td>\n",
       "      <td>23</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>3244</td>\n",
       "      <td>24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>3245</td>\n",
       "      <td>25</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>3246</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>3247</td>\n",
       "      <td>27</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>3248</td>\n",
       "      <td>28</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>3249</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>3250</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "      id  id2\n",
       "0   3224    1\n",
       "1   3225    2\n",
       "2   3226    5\n",
       "3   3227    6\n",
       "4   3228    7\n",
       "5   3229    8\n",
       "6   3230    9\n",
       "7   3231   10\n",
       "8   3232   11\n",
       "9   3233   12\n",
       "10  3234   13\n",
       "11  3235   14\n",
       "12  3236   15\n",
       "13  3237   16\n",
       "14  3238   17\n",
       "15  3239   19\n",
       "16  3240   20\n",
       "17  3241   21\n",
       "18  3242   22\n",
       "19  3243   23\n",
       "20  3244   24\n",
       "21  3245   25\n",
       "22  3246   26\n",
       "23  3247   27\n",
       "24  3248   28\n",
       "25  3249   29\n",
       "26  3250   30"
      ]
     },
     "execution_count": 107,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import pandas as pd \n",
    "df = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp.tsv', sep='\\t')\n",
    "df\n",
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/temp2\"\n",
    "difFrom = \"C:/Projects/PSFM_diploma/Searching/data/targets/pdbqt\"\n",
    "\n",
    "# for i in df['For group'].unique():\n",
    "#   os.mkdir(dir+'/'+str(i))\n",
    "df\n",
    "# import shutil\n",
    "# for i, row in df.iterrows():\n",
    "#   try:\n",
    "#     pdb = difFrom+'/'+str(row['PDB'])+'tar.pdbqt'\n",
    "#     to = dir+'/'+str(row['For group'])+'/'\n",
    "#     print(pdb,to)\n",
    "#     shutil.copy(pdb, to)\n",
    "#   except: \n",
    "#     pass\n",
    "\n",
    "\n",
    "\n",
    "\n",
    "# for file in os.listdir(dir):\n",
    "#   parts = file.split('.')\n",
    "#   id = df.loc[df['AlphaFold id']==parts[0], '#'].values[0]\n",
    "#   new =  dir+str(id)+'tar.'+parts[1]\n",
    "#   print(file, new)\n",
    "#   os.rename(dir+file,new)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 106,
   "metadata": {},
   "outputs": [],
   "source": [
    "df = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp.tsv', sep='\\t')\n",
    "import os\n",
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/temp2\"\n",
    "difFrom = \"C:/Projects/PSFM_diploma/Searching/data/targets/pdbqt\"\n",
    "df\n",
    "\n",
    "for i,row in df.iterrows():\n",
    "  # print(dir+'/'+str(row['id2']), dir+'/'+str(row['id'])+'lig')\n",
    "  os.rename(dir+'/'+str(row['id']), dir+'/'+str(row['id'])+'lig')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [],
   "source": [
    "def rewrite(file, path):\n",
    "  f = open(file,'r')\n",
    "  filedata = f.read()\n",
    "  f.close()\n",
    "\n",
    "  newdata = filedata.replace(\"$PATH\",path)\n",
    "\n",
    "  f = open(file,'w')\n",
    "  f.write(newdata)\n",
    "  f.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n",
      "2\n",
      "5\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3226lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3226lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3226lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3226lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3226lig.pdbqt False\n",
      "6\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3227lig.pdbqt False\n",
      "7\n",
      "8\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3229lig.pdbqt False\n",
      "9\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3230lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3230lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3230lig.pdbqt False\n",
      "10\n",
      "11\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3232lig.pdbqt False\n",
      "12\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3233lig.pdbqt False\n",
      "13\n",
      "14\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3235lig.pdbqt True\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3235lig.pdbqt True\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3235lig.pdbqt True\n",
      "15\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3236lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3236lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3236lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3236lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3236lig.pdbqt False\n",
      "16\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3237lig.pdbqt False\n",
      "17\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3238lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3238lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3238lig.pdbqt False\n",
      "19\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3239lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3239lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3239lig.pdbqt False\n",
      "20\n",
      "21\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3241lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3241lig.pdbqt False\n",
      "22\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3242lig.pdbqt False\n",
      "23\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3243lig.pdbqt False\n",
      "24\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3244lig.pdbqt False\n",
      "25\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3245lig.pdbqt False\n",
      "26\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3246lig.pdbqt False\n",
      "27\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "C:/Projects/PSFM_diploma/Searching/data/boxes/64tar_3247lig.pdbqt False\n",
      "28\n",
      "29\n",
      "30\n"
     ]
    }
   ],
   "source": [
    "import pandas as pd\n",
    "dfProt = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp2.tsv', sep='\\t')\n",
    "dfIds = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp.tsv', sep='\\t')\n",
    "dfLig = pd.read_csv('C:/Projects/PSFM_diploma/Searching/temp3.tsv', sep='\\t')\n",
    "import os\n",
    "\n",
    "dirTar = \"C:/Projects/PSFM_diploma/Searching/data/targets/pdbqt\"\n",
    "dirLig = \"C:/Projects/PSFM_diploma/Searching/data/ligands/pdbqt\"\n",
    "dirBox = \"C:/Projects/PSFM_diploma/Searching/data/boxes\"\n",
    "dirClone = \"C:/Projects/PSFM_diploma/Searching/data/clone\"\n",
    "\n",
    "path = \"/home/scip/dmitriy.pustoshilov/runSmina/forSmina2\"\n",
    "dir = \"C:/Projects/PSFM_diploma/Searching/data/forSmina2\"\n",
    "\n",
    "# typeTar=\"Related\"\n",
    "typeTar=\"Additional\"\n",
    "\n",
    "\n",
    "# for i in dfProt['For group'].unique():\n",
    "#   os.mkdir(dir+'/'+str(i))\n",
    "\n",
    "# dfProt['Type'].isna().sum()\n",
    "# for i, row in dfProt.iterrows():\n",
    "# dfProt\n",
    "import shutil\n",
    "for group in dfProt['For group'].unique():\n",
    "  tempDf = dfProt[(dfProt['For group'] == group) & (dfProt['Type'] == typeTar)]\n",
    "  print(group)\n",
    "  try:\n",
    "      os.mkdir(dir+'/'+str(group))\n",
    "  except: \n",
    "    pass\n",
    "  for iTar, rowTar in tempDf.iterrows():\n",
    "    try:\n",
    "      sumName = tarName+'_' + str(dfIds[dfIds['id2']==group]['id'].values[0])+'lig'\n",
    "      wayBox = dirBox+'/'+sumName+'.pdbqt'\n",
    "      wayBoxTo = curTarWay+'/box.pdbqt'\n",
    "      print(wayBox, os.path.exists(wayBox))\n",
    "      shutil.copy(wayBox, wayBoxTo)\n",
    "      # print(rowTar)\n",
    "      tarName = str(rowTar['PDB'])+'tar'\n",
    "      print(group, tarName)\n",
    "      curTarWay = dir+'/'+str(group)+'/'+tarName\n",
    "      curLigWay = curTarWay+'/ligands'\n",
    "      curClusterWay = path+'/'+str(group)+'/'+tarName\n",
    "      print(curClusterWay)\n",
    "      try:\n",
    "        os.mkdir(curTarWay)\n",
    "      except: \n",
    "        pass\n",
    "      try:\n",
    "        os.mkdir(curLigWay)\n",
    "      except: \n",
    "        pass\n",
    "      try:\n",
    "        os.mkdir(curTarWay+'/output')\n",
    "      except: \n",
    "        pass\n",
    "      ligs = dfLig[dfLig['group'] == group]\n",
    "\n",
    "      wayTar = dirTar+'/'+tarName+'.pdbqt'\n",
    "      wayTarTo = curTarWay+'/target.pdbqt'\n",
    "      shutil.copy(wayTar, wayTarTo)\n",
    "\n",
    "      shutil.copy(dirClone+ \"/config.txt\", curTarWay+\"/config.txt\")\n",
    "      shutil.copy(dirClone+ \"/config.yml\", curTarWay+\"/config.yml\")\n",
    "      rewrite(curTarWay+\"/config.yml\", curClusterWay)\n",
    "      rewrite(curTarWay+\"/config.txt\", curClusterWay)\n",
    "\n",
    "      for ligId in ligs['#']:\n",
    "        ligName = str(ligId)+'lig'\n",
    "        wayLig = dirLig+'/'+ligName+'.pdbqt'\n",
    "        wayLigTo = curLigWay+'/'+ligName+'.pdbqt'\n",
    "        shutil.copy(wayLig, wayLigTo)\n",
    "      #write other files\n",
    "    except:\n",
    "      pass\n"
   ]
  }
 ],
 "metadata": {
  "interpreter": {
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   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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