25 #ifndef GCHEMPAINT_MOLECULE_H 26 #define GCHEMPAINT_MOLECULE_H 47 friend class MoleculePrivate;
81 void AddFragment (
Fragment* pFragment);
104 bool Merge (
Molecule* pMolecule,
bool RemoveDuplicates =
false);
111 bool Load (xmlNodePtr node);
118 xmlNodePtr Save (xmlDocPtr xml)
const;
140 Object* GetAtomAt (
double x,
double y,
double z = 0.);
188 void CheckCrossings (
Bond *pBond);
193 std::string GetRawFormula ()
const;
202 unsigned GetAtomsNumber ()
const;
207 double GetMeanBondLength ()
const;
220 bool AtomIsChiral (
Atom *atom)
const;
223 std::list< Fragment * > m_Fragments;
224 std::set < Atom * > m_ChiralAtoms;
231 #endif // GCHEMPAINT_MOLECULE_H GChemPaint specific C++ classes.
void AddChiralAtom(Atom *atom)
GChemPaint molecule class.
std::string GetAlignmentId()
base class for a user interface manager
The Gnome Chemistry Utils C++ classes.