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())
--
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