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
prepare Omega to generate structures that are optimal for different
uses.
Code Examples
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.
The following options are overridden by various modes from the default
OEOmegaSampling_Classic mode.
Option
Classic
Dense
Pose
ROCS
FastROCS
RangeIncrement
4
4
MaxConfs
200
20000
200, 800
50
10
UseThompson
True
False
True
True
True
StrictStereo
True
False
MaxSearchTime
120.0
3600.0
EnergyWindow
[10.0, 15.0, 15.0, 20.0]
15.0
[10.0, 15.0, 25.0, 30.0]
10
10
RMSThreshold
0.5
0.3
EnumNitrogen
OENitrogenEnumeration_Unspecified
OENitrogenEnumeration_All
SampleHydrogens
False
True
SearchForceField
mmff94smod_NoEstat
mmff94s_Sheff
FragBuilderOptions
Fast
Dense