diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py index f905cf416afc75ef3dbb7baf8e2ab40e5c40d7f1..77ce6690da397fb6654c299d6780a424ea2055d7 100644 --- a/modules/mol/alg/pymod/lddt.py +++ b/modules/mol/alg/pymod/lddt.py @@ -22,14 +22,15 @@ class CustomCompound: def FromResidue(res): """ Construct custom compound from residue - :param res: Residue from which reference atom names are extracted + :param res: Residue from which reference atom names are extracted, + hydrogen/deuterium atoms are filtered out :type res: :class:`ost.mol.ResidueView`/:class:`ost.mol.ResidueHandle` :returns: :class:`CustomCompound` """ - atom_names = [a.GetName() for a in res.atoms] - if len(atom_names) != len(set(atom_names)): + at_names = [a.name for a in res.atoms if a.element not in ["H", "D"]] + if len(at_names) != len(set(at_names)): raise RuntimeError("Duplicate atoms detected in CustomCompound") - compound = CustomCompound(atom_names) + compound = CustomCompound(at_names) return compound class SymmetrySettings: