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.

GetConfFixOptions

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

See the SetConfFixOptions method.

GetEnergyWindow

double GetEnergyWindow() const

See the SetEnergyWindow method.

GetIncludeInput

bool GetIncludeInput() const

See the SetIncludeInput method.

GetMaxConfs

unsigned GetMaxConfs() const

See the SetMaxConfs method.

GetMolBuilderOptions

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

See the SetMolBuilderOptions method.

GetSliceEnsembleOptions

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

See the SetSliceEnsembleOptions method.

GetStrictStereo

bool GetStrictStereo() const

See the SetStrictStereo method.

GetTorDriveOptions

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

See the SetTorDriveOptions method.

GetTorsionDrive

bool GetTorsionDrive() const

See the SetTorsionDrive method.

GetWarts

bool GetWarts() const

See the SetWarts method.

SetConfFixOptions

void SetConfFixOptions(const OEConfFixOptions&)

Sets options related to partially fixing conformers.

See also

OEConfFixOptions class

SetEnergyWindow

bool SetEnergyWindow(const double)

See the SetEnergyWindow method. Default: 10

SetIncludeInput

bool SetIncludeInput(const 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

bool SetMaxConfs(const unsigned)

See the SetMaxConfs method. Default: 200

SetMolBuilderOptions

void SetMolBuilderOptions(const OEMolBuilderOptions&)

Sets options related to generating initial conformers.

See also

OEMolBuilderOptions class

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets options related to deduplicating generated ensembles.

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