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.