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.