Omega TK 2.8.0

New features (Preliminary API)

The following new preliminary APIs have been added for macrocycle functionality in the Omega TK:

The following new preliminary APIs have been added to enhance small molecule conformer generation functionality in the Omega TK:

New features

New additions and modifications have been made to existing APIs to enhance small molecule conformer generation functionality in Omega TK:

Major bug fixes

  • The SMILES string hash in the internal fragment library in OEOmega class has been updated to reflect the proper canonicalization of the fragments. This ensures that OEOmega will always find the fragment in the library if it exists.
  • The default search force field in OEOmega class has been changed to the newly introduced OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT to generate more appropriate axial/equatorial conformers.
  • An issue that caused OEOmega class to not honor the parity bits on relative stereo marked rings has been fixed.

Minor bug fixes

  • An issue that caused OEOmega class to report the same warning about atoms multiple times has been fixed.

Documentation changes

The following C++ and Python examples have been added to demonstrate using the new preliminary APIs: