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 OESliceEnsemble method. In addition, a new overload has been added to OESliceEnsemble that provides broader functionality by working with an OESliceEnsembleOptions object.
- Deduplication of conformer ensembles in OEMacrocycleOmega has been improved by replacing two preliminary API methods, OEConfGen::OEMacrocycleOmegaOptions::SetDeduplicateScanOptions and OEConfGen::OEMacrocycleOmegaOptions::GetDeduplicateScanOptions, with OEMacrocycleOmegaOptions::SetSliceEnsembleOptions and OEMacrocycleOmegaOptions::GetSliceEnsembleOptions, respectively.
Major bug fixes¶
Minor bug fixes¶
- OEOmega::Build now properly adds hydrogens to single heavy atom molecules.
- Two preliminary API classes, OEConfGen::OEDuplicateScanner and OEConfGen::OEDuplicateScanOptions, have been removed.
- Two preliminary API methods, OEConfGen::OETorDriveOptions::SetIncludeInput and OEConfGen::OETorDriveOptions::GetIncludeInput, have been removed.
- Defaults for OEOmegaOptions::SetEnumNitrogen and OEOmegaOptions::SetSampleHydrogens in the OEOmegaSampling::Dense mode have been changed from OENitrogenEnumeration::Unspecified and false to OENitrogenEnumeration::All and true, respectively.
- An issue regarding the OEOmegaOptions::SetEnergyWindow not being properly honored for some molecules with OEOmega::Build has been fixed.
- Fragment conformations for CCN and CN have 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.