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