diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 0ecaeb42161eb80a7655f3cb48c7cf6ccd11bf29..255ad34b0bc7c474cc8b946238ebdf9757f4f167 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -635,8 +635,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args): for ref_lig_idx in range(shape[0]): for mdl_lig_idx in range(shape[1]): state = int(lddtpli_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)]) - target_key = out["reference_ligands"][lig_pair[0]] - model_key = out["model_ligands"][lig_pair[1]] + target_key = out["reference_ligands"][ref_lig_idx] + model_key = out["model_ligands"][mdl_lig_idx] if state == 0: score = float(lddtpli_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)]) coverage = float(lddtpli_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)]) @@ -707,8 +707,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args): for ref_lig_idx in range(shape[0]): for mdl_lig_idx in range(shape[1]): state = int(scrmsd_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)]) - target_key = out["reference_ligands"][lig_pair[0]] - model_key = out["model_ligands"][lig_pair[1]] + target_key = out["reference_ligands"][ref_lig_idx] + model_key = out["model_ligands"][mdl_lig_idx] if state == 0: score = float(scrmsd_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)]) coverage = float(scrmsd_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)])