OEOmegaOptions¶

class OEOmegaOptions : public OESystem::OEOptions

See also

OEOmega class

Code Examples

Generating Conformers example
Generating Densely Sampled Conformers example
Generating Stereoisomers example

There is a list of suboption default values later in this section.

The OEOmegaOptions class defines the following public methods:

GetConfFixOptions and SetConfFixOptions

GetEnergyWindow and SetEnergyWindow

GetIncludeInput and SetIncludeInput

GetMaxConfs and SetMaxConfs

GetMolBuilderOptions and SetMolBuilderOptions

GetSliceEnsembleOptions and SetSliceEnsembleOptions

GetStrictStereo and SetStrictStereo

GetTorDriveOptions and SetTorDriveOptions

GetTorsionDrive and SetTorsionDrive

GetWarts and SetWarts

Constructors¶

OEOmegaOptions(const unsigned int sampling = OEOmegaSampling::Classic)
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

OEConfFixOptions class

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

OEMolBuilderOptions class

SetSliceEnsembleOptions¶

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets options related to deduplicating generated ensemble.

See also

OESliceEnsembleOptions class

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

OETorDriveOptions class

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.

Suboption Parameter Defaults¶

Default values of the parameters from the suboption classes are compiled below.

parameter	Default
`CanonOrder`	True
`EnumNitrogen`	`OENitrogenEnumeration.Unspecified`
`EnumRing`	True
`FromCT`	True
`IgnoreStereo`	False
`MaxEnumConfs`	1024
`SampleHydrogens`	False
`StrictAtomTypes`	True
`MaxTerminalHeavy`	0
`RangeIncrement`	5
`RMSThreshold`	0.5
`CommentEnergy`	False
`ForceField`	`OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT`
`MaxRotors`	9999
`MaxSearchTime`	120.0 sec
`RotorOffset`	False
`SDEnergy`	False
`UseGPU`	True