Omega TK 2.9.1¶
The following new methods have been added to the OESliceEnsembleOptions class to make it more efficient with large macrocycles and energy-optimized structures:
A new class, OEConfSlicer, has been added that complements the
OESliceEnsemblemethod. In addition, a new overload has been added to
OESliceEnsemblethat provides broader functionality by working with an OESliceEnsembleOptions object.
Deduplication of conformer ensembles in OEMacrocycleOmega has been improved by replacing two preliminary API methods,
Major bug fixes¶
Minor bug fixes¶
OEOmega.Buildnow properly adds hydrogens to single heavy atom molecules.
Two preliminary API classes,
OEConfGen::OEDuplicateScanOptions, have been removed.
Two preliminary API methods,
OEConfGen::OETorDriveOptions::GetIncludeInput, have been removed.
OEMolBuilderOptions.SetEnumNitrogenand SetSampleHydrogens in the
OEOmegaSampling.Densemode have been changed from
Fragment conformations for
CNhave been updated in the built-in fragments library to properly reflect the tetrahedral geometry.
Occasional failure to generate conformations for molecules containing chiral N=N or C=N bonds has been fixed.