Omega TK 2.5.4

New features

• The namespace OESliceEnsembleDefaults has been created with defaults for OESliceEnsemble. These defaults have been updated in order to match the defaults that OMEGA uses during conformer generation.

Major bug fixes

• Fixed possible crash caused when reading empty lines in torsion library files.

• Fixed a bug where OENitrogenEnumeration.All was equivalent to OENitrogenEnumeration.Unspecified. Now OENitrogenEnumeration.All will properly enumerate nitrogen atoms with specified stereochemistry.

• The Java Omega toolkit will now load the fragment library once and share it between all OEOmega objects. The old behavior was to load the fragment library once per OEOmega object creating a lot more memory overhead.

• The following methods now usable from Java and utilize java.util.List:

  • OEConfGen::OEOmega::GetEnergyRange returns java.util.List<Double>

  • OEConfGen::OEOmega::SetEnergyRange takes java.util.List<Double> argument

  • OEConfGen::OEOmega::GetRMSRange returns java.util.List<Double>

  • OEConfGen::OEOmega::SetRMSRange takes java.util.List<Double> argument

  • OEConfGen::OEOmega::GetMaxConfRange returns java.util.List<Integer>

  • OEConfGen::OEOmega::SetMaxConfRange takes java.util.List<Integer> argument

Minor bug fixes

• A bug has been fixed where OESubSearch warnings could appear due to unset bond stereochemistry. Bond stereochemistry is now always set properly.