diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 5a4c08e6b411befd3f25407a0494ce2cec0af4e8..97d4dcd6aba51de46995800e37f4d0b65b0f4427 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -455,16 +455,6 @@ class LigandScorer: model_ligand, binding_site.mdl_residues, []) mdl_bs_ent_ligand = mdl_bs_ent.FindResidue("_", 1) # by definition - # Prepare to save the data for this target/model mapping - # TODO: figure out if this try/except is still needed - # try: - # bb_rmsd = binding_site.bb_rmsd - # except Exception as err: - # # TODO: switch to whole backbone superposition - and drop try/except - # LogWarning("Can't calculate backbone RMSD: %s" - # " - setting to Infinity" % str(err)) - # bb_rmsd = float("inf") - # Now for each symmetry, loop and rename atoms according # to ref. mdl_editor = mdl_bs_ent.EditXCS()