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(type: int) -> OEOmegaOptions
OEOmegaOptions(arg2: OEOmegaOptions) -> OEOmegaOptions

Default and copy constructors.

GetConfFixOptions

GetConfFixOptions() -> OEConfFixOptions

See the SetConfFixOptions method.

GetEnergyWindow

GetEnergyWindow() -> float

See the SetEnergyWindow method.

GetIncludeInput

GetIncludeInput() -> bool

See the SetIncludeInput method.

GetMaxConfs

GetMaxConfs() -> int

See the SetMaxConfs method.

GetMolBuilderOptions

GetMolBuilderOptions() -> OEMolBuilderOptions

See the SetMolBuilderOptions method.

GetSliceEnsembleOptions

GetSliceEnsembleOptions() -> OESliceEnsembleOptions

See the SetSliceEnsembleOptions method.

GetStrictStereo

GetStrictStereo() -> bool

See the SetStrictStereo method.

GetTorDriveOptions

GetTorDriveOptions() -> OETorDriveOptions

See the SetTorDriveOptions method.

GetTorsionDrive

GetTorsionDrive() -> bool

See the SetTorsionDrive method.

GetWarts

GetWarts() -> bool

See the SetWarts method.

SetConfFixOptions

SetConfFixOptions(opts: OEConfFixOptions) -> None

Sets options related to partially fixing conformers.

See also

OEConfFixOptions class

SetEnergyWindow

SetEnergyWindow(value: float) -> bool

See the SetEnergyWindow method. Default: 10

SetIncludeInput

SetIncludeInput(value: bool) -> bool

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

SetMaxConfs

SetMaxConfs(value: int) -> bool

See the SetMaxConfs method. Default: 200

SetMolBuilderOptions

SetMolBuilderOptions(opts: OEMolBuilderOptions) -> None

Sets options related to generating initial conformers.

See also

OEMolBuilderOptions class

SetSliceEnsembleOptions

SetSliceEnsembleOptions(opts: OESliceEnsembleOptions) -> None

Sets options related to deduplicating generated ensembles.

See also

OESliceEnsembleOptions class

SetStrictStereo

SetStrictStereo(value: bool) -> bool

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

SetTorDriveOptions

SetTorDriveOptions(opts: OETorDriveOptions) -> None

Sets options related to torsion driving for conformer generation.

See also

OETorDriveOptions class

SetTorsionDrive

SetTorsionDrive(value: bool) -> bool

Sets whether to perform torsion driving. Default: True

SetWarts

SetWarts(value: bool) -> 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