OEMol¶

class OEMol

The OEMol class is a specific implementation of multi-conformer molecules.

The following methods are publicly inherited from OEMolBase:

The following methods are publicly inherited from OEMCMolBase:

`DeleteConf`	`GetMCMolTitle`	`PushActive`
`DeleteConfs`	`IsDeleted`	`SetActive`
`GetActive`	`NewConf`	`SweepConfs`
`GetConf`	`NumConfs`
`GetConfs`	`OrderConfs`
`GetMaxConfIdx`	`PopActive`

The following methods are publicly inherited from OEBase:

Constructors¶

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

Default and copy constructors.

type: The type of the molecule from the OEMCMolType namespace.

operator=¶

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

Assignment operators.

operator OEMCMolBase &¶

operator const OEMCMolBase &() const
operator OEMCMolBase &()

ClearBase¶

void ClearBase()

ClearMCMol¶

void ClearMCMol()

ClearMolBase¶

void ClearMolBase()

MCMol¶

const OEMCMolBase &MCMol() const
      OEMCMolBase &MCMol()

SCMol¶

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

`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`

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