OEMol

class OEMol

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

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 OEMolBase only in Java:

GetAtomList

GetBondList

GetGroupList

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:

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

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()

GetConfList

java.util.List<OEConfBase> GetConfList()

Returns a List object containing all of the conformers in the order they were created. Note that removing atoms from the list does not remove them from the molecule.