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

    // Deal with residue lists
    if residue_whitelist is None:
        // Get templates for all residues in molecules
        unique_resname = set(resnames)
    else:
        unique_resname = set(residue_whitelist)
    if residue_blacklist is not None:
        unique_resname = unique_resname.difference(set(residue_blacklist))

Instances