OEGraphMol

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

Constructors

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.

operator=

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 &()

SCMol

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