OEOmegaOptions

class OEOmegaOptions

See also

The OEOmegaOptions class defines the following public methods:

Constructors

OEOmegaOptions(const unsigned int sampling = OEOmegaSampling::Sparse)
OEOmegaOptions(const OEOmegaOptions &)

Default and copy constructors.

operator=

OEOmegaOptions &operator=(const OEOmegaOptions &)

Assignment operator.

GetConfFixOptions

      OEConfFixOptions& GetConfFixOptions()
const OEConfFixOptions& GetConfFixOptions() const

See SetConfFixOptions method.

GetEnergyWindow

double GetEnergyWindow() const

See SetEnergyWindow method.

GetIncludeInput

bool GetIncludeInput() const

See SetIncludeInput method.

GetMaxConfs

unsigned GetMaxConfs() const

See SetMaxConfs method.

GetMolBuilderOptions

      OEMolBuilderOptions& GetMolBuilderOptions()
const OEMolBuilderOptions& GetMolBuilderOptions() const

See SetMolBuilderOptions method.

GetSliceEnsembleOptions

      OESliceEnsembleOptions& GetSliceEnsembleOptions()
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const

See SetSliceEnsembleOptions method.

GetStrictStereo

bool GetStrictStereo() const

See SetStrictStereo method.

GetTorDriveOptions

      OETorDriveOptions& GetTorDriveOptions()
const OETorDriveOptions& GetTorDriveOptions() const

See SetTorDriveOptions method.

GetTorsionDrive

bool GetTorsionDrive() const

See SetTorsionDrive method.

GetWarts

bool GetWarts() const

See SetWarts method.

SetConfFixOptions

void SetConfFixOptions(const OEConfFixOptions&)

Sets options related to partially fixing conformers.

See also

SetEnergyWindow

bool SetEnergyWindow(const double)

See SetEnergyWindow method. Default: 10.

SetIncludeInput

bool SetIncludeInput(const bool)

Sets whether to pass the unmodified input structure into output conformer ensemble. If true, the input conformers are appended at the beginning of the generated conformer ensemble. Default: False.

SetMaxConfs

bool SetMaxConfs(const unsigned)

See SetMaxConfs method. Default: 200.

SetMolBuilderOptions

void SetMolBuilderOptions(const OEMolBuilderOptions&)

Sets options related to generating initial conformer.

See also

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets options related to deduplicating generated ensemble.

See also

SetStrictStereo

bool SetStrictStereo(const bool)

Sets whether conformer generation should fail if stereo is not specified on the input molecules. Default: True.

SetTorDriveOptions

void SetTorDriveOptions(const OETorDriveOptions&)

Sets options related to torsion driving for conformer generation.

See also

SetTorsionDrive

bool SetTorsionDrive(const bool)

Sets whether to perform torsion driving. Default: True.

SetWarts

bool SetWarts(const bool)

Sets whether to generate unique titles for conformers. Default: False.