OETorDriver

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct 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.

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

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

Generates conformer ensemble for a molecule. Returns true if the process succeeds. 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: :oe:cls:`OEFF::OEMMFFSheffield` with :oe:const:`OEFF::OEMMFFSheffieldFFType::MMFF94Smod_NOESTAT` mode.

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