diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures index 4723f573bda777513cd3bb053fddae7055fd0fce..8b489a0bc69e0129f5fb271a8ccc8c082d3f7695 100644 --- a/actions/ost-compare-structures +++ b/actions/ost-compare-structures @@ -596,20 +596,20 @@ def _Main(): c_alpha_only=opts.c_alpha_only, fault_tolerant=opts.fault_tolerant, selection=opts.reference_selection) + # molcking if opts.molck: ost.LogInfo("#" * 80) ost.LogInfo("Cleaning up input with Molck") - for i in range(len(references)): - _MolckEntity(references[i], opts) - references[i] = references[i].CreateFullView() - for i in range(len(models)): - _MolckEntity(models[i], opts) - models[i] = models[i].CreateFullView() - else: - for i in range(len(references)): - references[i] = references[i].CreateFullView() - for i in range(len(models)): - models[i] = models[i].CreateFullView() + for reference in references: + _MolckEntity(reference, opts) + for model in models: + _MolckEntity(model, opts) + # restrict to peptides (needed for CheckStructure anyways) + for i in range(len(references)): + references[i] = references[i].Select("peptide=true") + for i in range(len(models)): + models[i] = models[i].Select("peptide=true") + # structure checking if opts.structural_checks: ost.LogInfo("#" * 80) ost.LogInfo("Performing structural checks")