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atom_terms option saved for each conformation in trajectory
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@karolamik13
karolamik13 committed Nov 8, 2023
1 parent 6395bf4 commit 49e97e0
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions prody/proteins/interactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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)
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