diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index b389e4ae1ba7775e7fbe4c6c2e0619a7cb96d01e..d360d4eb17dd3dc7d7f8b2a2ab249b5c81173eaa 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -265,6 +265,7 @@ class LigandScorer: `unassigned_*_ligands` property will be `model_representation` and is indistinguishable from cases where the binding site was not modeled at all. + Ignored when `global_chain_mapping` is True. :type full_bs_search: :class:`bool` """ def __init__(self, model, target, model_ligands=None, target_ligands=None, @@ -1802,28 +1803,20 @@ class LigandScorer: key = (target_ligand.handle.hash_code, model_ligand.handle.hash_code) if key not in self._repr: - reprs = list() ref_bs = self.get_target_binding_site(target_ligand) - if self.full_bs_search: - if self.global_chain_mapping: - reprs = self.chain_mapper.GetRepr( - ref_bs, self.model, inclusion_radius=self.lddt_lp_radius, - global_mapping = self._model_mapping) - else: - reprs = self.chain_mapper.GetRepr( - ref_bs, self.model, inclusion_radius=self.lddt_lp_radius, - topn=self.binding_sites_topn) + if self.global_chain_mapping: + reprs = self.chain_mapper.GetRepr( + ref_bs, self.model, inclusion_radius=self.lddt_lp_radius, + global_mapping = self._model_mapping) + elif self.full_bs_search: + reprs = self.chain_mapper.GetRepr( + ref_bs, self.model, inclusion_radius=self.lddt_lp_radius, + topn=self.binding_sites_topn) else: - if self.global_chain_mapping: - reprs = self.chain_mapper.GetRepr(ref_bs, self.model, - inclusion_radius=self.lddt_lp_radius, - chem_mapping_result = self.get_get_repr_input(model_ligand), - global_mapping = self._model_mapping) - else: - reprs = self.chain_mapper.GetRepr(ref_bs, self.model, - inclusion_radius=self.lddt_lp_radius, - topn=self.binding_sites_topn, - chem_mapping_result = self.get_get_repr_input(model_ligand)) + reprs = self.chain_mapper.GetRepr(ref_bs, self.model, + inclusion_radius=self.lddt_lp_radius, + topn=self.binding_sites_topn, + chem_mapping_result = self.get_get_repr_input(model_ligand)) self._repr[key] = reprs if len(reprs) == 0: # whatever is in there already has precedence