Omega TK 2.9.1

New features

Major bug fixes

  • OEMacrocycleOmega::Build now generates conformer ensembles that are centered and aligned to each other, and with better deduplication.

  • An issue that occasionally caused knotted conformations of some complex molecules generated with OEOmega::Build has been fixed.

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.