diff --git a/modules/conop/src/compound.hh b/modules/conop/src/compound.hh index d69ee049b0274c187addca9e899262fc665c9faf..c64e5d12094f0cb5c73683f0a5ff22252301e6a4 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_;