From ef0ad31589e9ce138394fc5bce9e824198397d53 Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Fri, 26 Feb 2016 14:27:15 +0100
Subject: [PATCH] Added inchi to compound
---
modules/conop/src/compound.hh | 10 ++++++++--
1 file changed, 8 insertions(+), 2 deletions(-)
diff --git a/modules/conop/src/compound.hh b/modules/conop/src/compound.hh
index d69ee049b..c64e5d120 100644
--- a/modules/conop/src/compound.hh
+++ b/modules/conop/src/compound.hh
@@ -147,6 +147,7 @@ public:
tlc_(id),
formula_(),
name_(),
+ inchi_(),
atom_specs_(),
bond_specs_(),
chem_class_(),
@@ -237,11 +238,15 @@ public:
const String& GetName() { return name_; }
void SetName(const String& name) { name_=name; }
-
+
void SetFormula(const String& formula) { formula_=formula; }
const String& GetFormula() { return formula_; }
-
+
+ void SetInchi(const String& inchi) { inchi_=inchi; }
+
+ const String& GetInchi() { return inchi_; }
+
const BondSpecList& GetBondSpecs() const {
return bond_specs_;
}
@@ -269,6 +274,7 @@ private:
String tlc_;
String formula_;
String name_;
+ String inchi_;
AtomSpecList atom_specs_;
BondSpecList bond_specs_;
mol::ChemClass chem_class_;
--
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