d9093c699c23b1d72bda53bbc97c8e4ed2ff3055,rdkit_fixer.py,,PreparePDBMol,#,202

Before Change

    for atom in new_mol.GetAtoms():
        info = atom.GetPDBResidueInfo()
        res_id = (info.GetResidueNumber(), info.GetResidueName(), info.GetChainId())
        if res_id not in resiues_atom_map:
            resiues_atom_map[res_id] = []
        resiues_atom_map[res_id].append(atom.GetIdx())

After Change

    for atom in new_mol.GetAtoms():
        info = atom.GetPDBResidueInfo()
        res_id = (info.GetResidueNumber(), info.GetResidueName().strip(),
                  info.GetChainId())
        if res_id not in resiues_atom_map:
            resiues_atom_map[res_id] = []

Instances