diff --git a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py index c76a23597af8c7d46b3cdcd7bf3772e3525cdecf..56ef24a9e9cccf354e2b286aac1794ae40526ae2 100644 --- a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py +++ b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py @@ -133,7 +133,7 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer): # entity ligand belongs to self._binding_sites = dict() - # cache for GetRepr chain mapping calls + # cache for GetRepr chain mapping calls self._repr = dict() # lazily precomputed variables to speedup GetRepr chain mapping calls @@ -199,7 +199,7 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer): pair_state = 0 if best_rmsd_result["rmsd"] is not None: - best_rmsd = best_rmsd_result["rmsd"] + best_rmsd = best_rmsd_result["rmsd"] else: # try to identify error states best_rmsd = np.nan