From 01dcc2ddf4e97990937807f895d2c4cb3dd51280 Mon Sep 17 00:00:00 2001
From: marco <marco@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Mon, 10 May 2010 05:38:59 +0000
Subject: [PATCH] heuristic builder sets chem class to peptide-linking when
N,CA,C,O is present in unknown residues.
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2217 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
modules/conop/src/heuristic_builder.cc | 8 +++++++-
1 file changed, 7 insertions(+), 1 deletion(-)
diff --git a/modules/conop/src/heuristic_builder.cc b/modules/conop/src/heuristic_builder.cc
index 5c27610ea..644771764 100644
--- a/modules/conop/src/heuristic_builder.cc
+++ b/modules/conop/src/heuristic_builder.cc
@@ -418,7 +418,13 @@ void HeuristicBuilder::FillResidueProps(mol::ResidueHandle residue) {
residue.SetChemClass(mol::ChemClass(ret.first.GetChemClass()));
residue.SetOneLetterCode(ret.first.GetOneLetterCode());
} else {
- residue.SetChemClass(mol::ChemClass(mol::ChemClass::Unknown));
+ if (residue.FindAtom("N") && residue.FindAtom("CA") &&
+ residue.FindAtom("C") && residue.FindAtom("O")) {
+ residue.SetChemClass(mol::ChemClass(mol::ChemClass::LPeptideLinking));
+ } else {
+ residue.SetChemClass(mol::ChemClass(mol::ChemClass::Unknown));
+ }
+
residue.SetOneLetterCode('?');
}
--
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