OEFF TK 2.9.0

New Features

• The new method GetLigandFF has been added to OEComplexFF that enables access to the underlying ligand force field.

• The following new classes have been introduced to enable accessing data associated with any OESmirnoffParams parameters:

  • OESmirnoffData

  • OESmirnoffStretchData

  • OESmirnoffBendData

  • OESmirnoffTorsionData

  • OESmirnoffImproperData

  • OESmirnoffVdWData

• The following new methods have been added to OESmirnoffParams to enable accessing data associated with various parameters:

  • AddBendData

  • AddImproperData

  • AddStretchData

  • AddTorsionData

  • AddVdWData

  • GetBendData

  • GetImproperData

  • GetStretchData

  • GetTorsionData

  • GetVdWData

  • SetBendData

  • SetImproperData

  • SetStretchData

  • SetTorsionData

  • SetVdWData

• The function OEIsValidMMFFMolecule has a new overload that allows it to ignore charges while checking if MMFF parameters are available for the specified molecule.

Minor Bug Fixes

• An issue that was causing an occasional segmentation fault in the SetHostFlex method in the OEFF14SBSageComplex class has been fixed.

• The method SetupConf in OEMolFunc is now properly wrapped in Python.