diff --git a/datasets/process_mols.py b/datasets/process_mols.py index 92b9c63ac..08522e39a 100644 --- a/datasets/process_mols.py +++ b/datasets/process_mols.py @@ -332,7 +332,7 @@ def get_lig_graph_with_matching(mol_, complex_graph, popsize, maxiter, matching, positions.append(conf.GetPositions()) complex_graph['ligand'].orig_pos = np.asarray(positions) if len(positions) > 1 else positions[0] - rotable_bonds = get_torsion_angles(mol_maybe_noh) + # rotable_bonds = get_torsion_angles(mol_maybe_noh) #if not rotable_bonds: print("no_rotable_bonds but still using it") for i in range(num_conformers): @@ -347,6 +347,9 @@ def get_lig_graph_with_matching(mol_, complex_graph, popsize, maxiter, matching, mol_rdkit = RemoveHs(mol_rdkit, sanitize=True) mol_rdkit = AllChem.RemoveAllHs(mol_rdkit) mol = AllChem.RemoveAllHs(copy.deepcopy(mol_maybe_noh)) + + rotable_bonds = get_torsion_angles(mol_rdkit) + if rotable_bonds and not skip_matching: optimize_rotatable_bonds(mol_rdkit, mol, rotable_bonds, popsize=popsize, maxiter=maxiter) mol.AddConformer(mol_rdkit.GetConformer())