86698c801848975de9a21fb17093e045b6271ea3,rdkit_fixer.py,,PreparePDBMol,#,94

Before Change

    if residue_whitelist is None:
        // Get templates for all residues in molecules
        unique_resname = set([atom.GetPDBResidueInfo().GetResidueName() for atom in mol.GetAtoms()])
    else:
        unique_resname = set(residue_whitelist)
    if residue_blacklist is not None:
        unique_resname = unique_resname.difference(set(residue_blacklist))

After Change

                residue_mols[data[0]] = res

    // remove single atom templates
    residue_mols = dict((k, v) for k, v in residue_mols.items() if v.GetNumAtoms() > 1)

    // order residues by increasing size
    residue_mols = OrderedDict(sorted(residue_mols.items(), key=lambda x: x[1].GetNumAtoms()))

Instances