OEOmegaSamplingΒΆ

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.

Sparse

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

Dense

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

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 overriden by various modes from the default OEOmegaSampling_Sparse mode:

Option Sparse 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      
SearchForceField mmff94smod_NoEstat mmff94s_Sheff      
FragBuilderOptions Fast Dense