25 #ifndef GCU_MOLECULE_H
26 #define GCU_MOLECULE_H
166 void SetName (
char const *name,
char const *convention);
172 char const *
GetName (
char const *convention = NULL);
186 std::string
const &
GetCML ();
231 std::map <std::string, std::string> m_Names;
234 std::string m_InChIKey;
235 std::string m_SMILES;
241 #endif // GCU_MOLECULE_H
std::string const & GetCML()
Bond const * GetNextBond(std::list< Bond * >::const_iterator &i) const
bool operator==(Molecule const &molecule) const
virtual std::string GetRawFormula() const
Atom const * GetFirstAtom(std::list< Atom * >::const_iterator &i) const
virtual void Remove(gcu::Object *pObject)
void SetName(char const *name, char const *convention)
std::list< Cycle * > m_Cycles
Bond const * GetFirstBond(std::list< Bond * >::const_iterator &i) const
std::list< Chain * > m_Chains
std::list< Bond * > m_Bonds
void AddChild(Object *object)
The Gnome Chemistry Utils C++ classes.
std::string const & GetSMILES()
Atom const * GetNextAtom(std::list< Atom * >::const_iterator &i) const
virtual unsigned GetAtomsNumber() const
std::list< Atom * > m_Atoms
std::string const & GetInChI()
Molecule(TypeId Type=MoleculeType, ContentType ct=ContentType3D)
virtual void AddBond(Bond *pBond)
virtual void AddAtom(Atom *pAtom)
std::string const & GetInChIKey()
char const * GetName(char const *convention=NULL)
static Molecule * MoleculeFromFormula(Document *Doc, Formula const &formula, bool add_pseudo=true)