OETorDriver¶

Attention

This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OETorDriver

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

See also

Code Examples

Torsion Driving to Generating Conformer Ensemble example

The OETorDriver class defines the following public methods:

GenerateConfs
GetForceField and SetForceField
GetSliceEnsembleOptions and SetSliceEnsembleOptions
GetTorDriveOptions and SetTorDriveOptions

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

OEConfFixOptions class

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

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