diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index c00374c10cc8ab622dd6756242e61a4e97069e30..2bd85b694113727c08140204f5833ed3fc8af8cb 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -540,7 +540,7 @@ class LigandScorer: trg_idx, mdl_idx = assignment mdl_lig_qname = self.model_ligands[mdl_idx].qualified_name self._rmsd[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["rmsd"] - self._rmsd_assignment[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["target_ligand"] + self._rmsd_assignment[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["target_ligand"].qualified_name self._rmsd_details[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx] def _assign_ligands_lddt_pli(self): @@ -559,7 +559,7 @@ class LigandScorer: trg_idx, mdl_idx = assignment mdl_lig_qname = self.model_ligands[mdl_idx].qualified_name self._lddt_pli[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["lddt_pli"] - self._lddt_pli_assignment[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["target_ligand"] + self._lddt_pli_assignment[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["target_ligand"].qualified_name self._lddt_pli_details[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx] @property