diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py index 645a02a0186b5e76463f5ab67ef971738c7cb12c..2b8ecb3bcabbc3af8ddb41ed2e12a4c386ca348a 100644 --- a/modules/mol/alg/pymod/scoring.py +++ b/modules/mol/alg/pymod/scoring.py @@ -126,19 +126,11 @@ class Scorer: molck_settings = None, naive_chain_mapping_thresh=12, cad_score_exec = None): - if isinstance(model, mol.EntityView): - self._model = mol.CreateEntityFromView(model, False) - elif isinstance(model, mol.EntityHandle): - self._model = model.Copy() - else: - raise RuntimeError("model must be of type EntityView/EntityHandle") + model = model.Select("peptide=True or nucleotide=True") + self._model = mol.CreateEntityFromView(model, False) - if isinstance(target, mol.EntityView): - self._target = mol.CreateEntityFromView(target, False) - elif isinstance(target, mol.EntityHandle): - self._target = target.Copy() - else: - raise RuntimeError("model must be of type EntityView/EntityHandle") + target = target.Select("peptide=True or nucleotide=True") + self._target = mol.CreateEntityFromView(target, False) # catch models which have empty chain names for ch in self._model.chains: @@ -289,9 +281,9 @@ class Scorer: :type: :class:`` """ - if self._aln is None: + if self._stereochecked_aln is None: self._compute_stereochecked_aln() - return self._aln + return self._stereochecked_aln @property def stereochecked_model(self):