Omega TK 2.5.0

New features

  • The Omega TK library is now thread safe. Note, different OEOmega objects are still required per thread.

Major bug fixes

  • OEOmega class would cause a crash on destruction whenever a copy was made. This has been fixed by specifying a proper copy constructor.

Minor bug fixes

  • Tags for rotor compression are no longer attached to the output molecules when rotoroffsetcompress is false. It was discovered that these tags confuse VIDA when they are attached but not used.
  • The torsion library has been updated with better angles for a biphenyl torsion. The entry for 90 degrees has been removed and +/-30 degrees has been added.