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
- OETorDriveOptions class
- OESliceEnsembleOptions class
- OEConfFixOptions class
Code Examples
- The OETorDriver class defines the following public methods:
Constructors¶
OETorDriver()
OETorDriver(const OETorDriverOptions&)
OETorDriver(const OETorDriver&)
Default and copy constructors.
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
GetSliceEnsembleOptions¶
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const
See SetSliceEnsembleOptions method.
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