From a831d24ce5f09fe5c72905ebde0ec4538ddb54c0 Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Tue, 2 Apr 2024 14:00:03 +0200
Subject: [PATCH] Make heavy water 'water' like the RCSB wants it.
---
modules/io/src/mol/chemdict_parser.cc | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index cf47edb6f..2213225d6 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -101,7 +101,7 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
*i=toupper(*i);
}
// The type of water is set to "?". let's change it to water...
- if (compound_->GetID()=="HOH") {
+ if ((compound_->GetID()=="HOH") || (compound_->GetID()=="DOD")) {
compound_->SetChemClass(mol::ChemClass(mol::ChemClass::WATER));
compound_->SetOneLetterCode('.');
} else {
--
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