From e89c1f9bb6a72e51358536292707ccb68454207a Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Mon, 4 Oct 2010 14:32:06 +0200
Subject: [PATCH] add ILE.CD as an alternative name for ILE.CD1
---
modules/io/src/mol/chemdict_parser.cc | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index af8b08404..2668221ba 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -104,7 +104,12 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
} else if (item.GetName()==StringRef("atom_id", 7)) {
atom_.name=item.GetValue().str();
} else if (item.GetName()==StringRef("alt_atom_id", 11)) {
- atom_.alt_name=item.GetValue().str();
+ if (compound_->GetID()=="ILE" && item.GetValue()==StringRef("CD1", 3)) {
+ atom_.alt_name="CD";
+ } else {
+ atom_.alt_name=item.GetValue().str();
+ }
+
} else if (item.GetName()==StringRef("type_symbol", 11)) {
atom_.element=item.GetValue().str();
} else if (item.GetName()==StringRef("pdbx_ordinal", 12)) {
--
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