From 49e97e0ae5fe09e439622b37ff1d67b8dca50c10 Mon Sep 17 00:00:00 2001 From: karolamik13 Date: Wed, 8 Nov 2023 21:02:23 +0100 Subject: [PATCH] atom_terms option saved for each conformation in trajectory --- prody/proteins/interactions.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/prody/proteins/interactions.py b/prody/proteins/interactions.py index f07645064..664f7ec8a 100644 --- a/prody/proteins/interactions.py +++ b/prody/proteins/interactions.py @@ -2455,8 +2455,8 @@ def calcSminaBindingAffinity(atoms, trajectory=None, **kwargs): command = "smina -r {} -l {} --score_only --scoring {}".format(temp_pdb_file.name, temp_pdb_file_lig.name, scoring_function) else: - command = "smina -r {} -l {} --score_only --scoring {} --atom_terms terms.txt".format(temp_pdb_file.name, - temp_pdb_file_lig.name, scoring_function) + command = "smina -r {} -l {} --score_only --scoring {} --atom_terms terms_{}.txt".format(temp_pdb_file.name, + temp_pdb_file_lig.name, scoring_function, j0) result = subprocess.check_output(command, shell=True, text=True) result = re.sub(r".*Affinity:", "Affinity:", result, flags=re.DOTALL) @@ -2529,8 +2529,8 @@ def calcSminaBindingAffinity(atoms, trajectory=None, **kwargs): command = "smina -r {} -l {} --score_only --scoring {}".format(temp_pdb_file.name, temp_pdb_file_lig.name, scoring_function) else: - command = "smina -r {} -l {} --score_only --scoring {} --atom_terms terms.txt".format(temp_pdb_file.name, - temp_pdb_file_lig.name, scoring_function) + command = "smina -r {} -l {} --score_only --scoring {} --atom_terms terms_{}.txt".format(temp_pdb_file.name, + temp_pdb_file_lig.name, scoring_function, i+start_frame) result = subprocess.check_output(command, shell=True, text=True) result = re.sub(r".*Affinity:", "Affinity:", result, flags=re.DOTALL)