Omega TK 4.2.1

New features

• The ability to fix a part of a molecule during conformer generation based on maximum common substructure (MCS) has been added. The following new methods have been added to the OEConfFixOptions to enable this functionality:

  • SetFixMCS

  • GetFixMCS

  • SetMCSFunc

  • GetMCSFunc

  • SetMCSType

  • GetMCSType

  • SetMCSMinAtoms

  • GetMCSMinAtoms

• New methods SetIgnoreStereo and GetIgnoreStereo have been added to OEMolBuilderOptions to allow continuation of conformer generation when specified stereo signatures in a molecule could not be honored.

• New methods SetMaxEnumConfs and GetMaxEnumConfs have been added to OEMolBuilderOptions to allow specifying the maximum number of conformers to be generated from ring enumeration, nitrogen enumeration, and/or hydrogen sampling.

• Verbose mode logging now reports torsion angles sampled, along with the rules, during torsion driving.

Minor bug fixes

• Conformer generation with OEOmega.Build or OEMolBuilder.Build now fails correctly when specified stereo signatures on a molecule cannot be honored. The existing behavior, to carry on even if stereo signatures could not be honored, can be obtained by setting IgnoreStereo to true.

• Ring fragment building during OEOmega.Build, OEFragBuilder.Build, OEMolBuilder.Build, or GenerateMissingFrags now properly honors the SetFragKeep parameter regarding the maximum number of generated fragment conformers to be kept.