class OEGraphMol

This class represents OEGraphMol that is a single-conformer concrete implementation of the OEMolBase base class. It is recommended to use in cheminformatics applications.

See also

Molecules chapter

The following methods are publicly inherited from OEMolBase:

operator= GetDimension NumBonds
operator bool GetEnergy NumGroups
Clear GetGroup OrderAtoms
ClearCoords GetGroups OrderBonds
Compress GetMaxAtomIdx ResetPerceived
Count GetMaxBondIdx SetCoords
CreateCopy GetTitle SetDimension
DeleteAtom HasPerceived SetEnergy
DeleteBond IsDataType SetPerceived
DeleteGroup IsDeleted SetRxn
GetAtom IsRxn SetTitle
GetAtoms NewAtom Sweep
GetBond NewBond UnCompress
GetBonds NewGroup  
GetCoords NumAtoms  

The following methods are publicly inherited from OEBase:

operator= GetData IsDataType
operator+= GetDataIter SetBaseData
AddBaseData GetDataType SetBoolData
AddData GetDoubleData SetData
Clear GetFloatData SetDoubleData
CreateCopy GetIntData SetFloatData
DeleteData GetStringData SetIntData
GetBoolData HasData SetStringData


OEGraphMol(const OEMolBase &)
OEGraphMol(const OEGraphMol &)
OEGraphMol(const OEMolBase &, unsigned int type)
OEGraphMol(const OEGraphMol &, unsigned int type)
OEGraphMol(unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEMol &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEQMol &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEQMolBase &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEMCMolBase &, unsigned int type=OEMolBaseType::OEDefault)

Default and copy constructors.


OEGraphMol &operator=(const OEMol &)
OEGraphMol &operator=(const OEQMol &)
OEGraphMol &operator=(const OEMolBase &)
OEGraphMol &operator=(const OEQMolBase &)
OEGraphMol &operator=(const OEGraphMol &)
OEGraphMol &operator=(const OEMCMolBase &)

operator OEMolBase &

operator const OEMolBase &() const
operator OEMolBase &()


const OEMolBase &SCMol() const
      OEMolBase &SCMol()