From 533dcced6a210c1dcce66beae8fa7c28c2d80251 Mon Sep 17 00:00:00 2001 From: Gerardo Tauriello <gerardo.tauriello@unibas.ch> Date: Mon, 13 Aug 2018 20:19:02 +0200 Subject: [PATCH] SCHWED-3566: Report all stereo chemical problems correctly. --- modelling/pymod/_pipeline.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py index 6f149369..fdea4850 100644 --- a/modelling/pymod/_pipeline.py +++ b/modelling/pymod/_pipeline.py @@ -386,7 +386,9 @@ def CheckFinalModel(mhandle): ost.PopVerbosityLevel() # set bool props in model-residues atoms = [e.GetFirstAtom() for e in clash_info.GetClashList()]\ + + [e.GetSecondAtom() for e in clash_info.GetClashList()]\ + [e.GetFirstAtom() for e in stereo_info.GetBondViolationList()]\ + + [e.GetSecondAtom() for e in stereo_info.GetBondViolationList()]\ + [e.GetSecondAtom() for e in stereo_info.GetAngleViolationList()] for atomui in atoms: res = model_src.FindResidue(atomui.GetChainName(), atomui.GetResNum()) -- GitLab