OEOmegaSampling

This namespace contains constants that are used with OEOmegaOptions to control the defaults to be set for omega options. Different sets of default options prepares omega to generate structures that are optimal for different usages.

Code Examples

• Generating Densely Sampled Conformers example

Classic

Options to generate a set of conformers representing a gas phase ensemble.

Dense

Options to generate a dense set of conformers optimal for FreeFormConf usage.

Caution

GPU-Omega is not compatible with the dense mode default force field. To enable GPU-Omega and utilize a GPU set OETorDriveOptions::SetForceField to OEMMFFSheffieldFFType::MMFF94Smod_NOESTAT

Pose

Options to generate a set of conformers suitable for molecular alignment and pose prediction by docking.

ROCS

Options to generate a set of conformers suitable for ROCS usage.

FastROCS

Options to generate a sparse set of conformers suitable for FastROCS usage.

Options overridden by various modes from the default OEOmegaSampling::Classic mode:

Option	Classic	Dense	Pose	ROCS	FastROCS
RangeIncrement			8
MaxConfs	200	20000	200, 800	50	10
StrictStereo	True	False
MaxSearchTime	120.0	3600.0
EnergyWindow	10.0	15.0
RMSThreshold	0.5	0.3
EnumNitrogen	OENitrogenEnumeration_Unspecified	OENitrogenEnumeration_All
SampleHydrogens	False	True
SearchForceField	mmff94smod_NoEstat	mmff94s_Sheff
FragBuilderOptions	Fast	Dense