OETorDriver

class OETorDriver

This class defines an interface for generating conformer ensembles of molecules, by torsion driving on the provided 3D structures of the molecules.

The OETorDriver class defines the following public methods:

Constructors

OETorDriver()
OETorDriver(const OETorDriverOptions&)
OETorDriver(const OETorDriver&)

Default and copy constructors.

operator=

OETorDriver &operator=(const OETorDriver&)

Assignment operator.

GenerateConfs

unsigned GenerateConfs(OEChem::OEMCMolBase&) const
unsigned GenerateConfs(OEChem::OEMCMolBase&, const OEConfFixOptions&) const

Generates conformer ensemble for a molecule. Returns OEOmegaReturnCode.Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace. The second argument provided with appropriate options can be used to fix part of a molecule structure to predefined coordinates.

See also

GetForceField

const OEMolPotential::OEForceField& GetForceField() const

See SetForceField method.

GetSliceEnsembleOptions

const OESliceEnsembleOptions& GetSliceEnsembleOptions() const

See SetSliceEnsembleOptions method.

GetTorDriveOptions

const OETorDriveOptions& GetTorDriveOptions() const

See SetTorDriveOptions.

SetForceField

void SetForceField(OEMolPotential::OEForceField&)

Sets the forcefield for torsion driving. Default: OEMMFFSheffield with OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT.

See also

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets options for slicing ensemble to remove duplicates.

See also

SetTorDriveOptions

void SetTorDriveOptions(const OETorDriveOptions&)

Sets options for torsion driving.

See also