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.

See also

Code Examples

Generating Conformer Ensembles Using Torsion Driving example

The OETorDriver class defines the following public methods:

GenerateConfs
GetForceField and SetForceField
GetSliceEnsembleOptions and SetSliceEnsembleOptions
GetTorDriveOptions and SetTorDriveOptions

Constructors

OETorDriver(const OETorDriveOptions& argTorOpts = OETorDriveOptions(),
            const OESliceEnsembleOptions& argSlicerOpts = OESliceEnsembleOptions())
OETorDriver(const OETorDriver&)

Default and copy constructors.

GenerateConfs

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

Generates a 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

OEConfFixOptions class

GetForceField

const OEMolPotential::OEForceField& GetForceField() const

See the SetForceField method.

GetSliceEnsembleOptions

const OESliceEnsembleOptions& GetSliceEnsembleOptions() const

See the SetSliceEnsembleOptions method.

GetTorDriveOptions

const OETorDriveOptions& GetTorDriveOptions() const

See the SetTorDriveOptions.

SetForceField

void SetForceField(OEMolPotential::OEForceField&)

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

See also

OEForceField class
OEMMFFSheffield

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets options for slicing ensemble to remove duplicates.

See also

OESliceEnsembleOptions class

SetTorDriveOptions

void SetTorDriveOptions(const OETorDriveOptions&)

Sets options for torsion driving.

See also

OETorDriveOptions class