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.
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