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.


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


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


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


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


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


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
MaxConfs 200 20000 200-800 50 10
RangeIncrement   8      
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