Omega TK 7.0.0

New Features

• The following changes have been made to extend Thompson sampling usage for torsion driving in OEOmega:

  • The Thompson sampling algorithm for torsion driving has been improved for robustness and speed.

  • The default value for SetUseThompson in OETorDriveOptions has been changed to True.

  • The SetUseThompson is honored even when SetUseGPU is set to True.

  • The preliminary API class OEThompsonOptions has been removed, as it is no longer relevant.

• The default energy window for torsion driving in Classic mode has been changed to a range-based value to better suit OMEGA with Thompson sampling. Similarly, the energy range for the Pose mode has also been adjusted.

Minor Bug Fixes

• OEMolBuilder now respects the MaxEnumConfs provided in the OEMolBuilderOptions even when an input molecule has more conformers than specified.

• Certain edge cases where the torsion driving algorithm would fail with a FailedTorDrive error message have been addressed.