OEFF TK 2.8.0¶

New features¶

The constant OESmirnoffType_SAGE_OPENFF now refers to the 2.2.1 version of the Sage OpenFF force field.
Any SMIRNOFF set of parameters loaded using OESmirnoffParams, including the built-in OESageParams and OEParsleyParams, are now supplemented with van der Waals parameters for many metals and counterions, as used with the OpenMM package.
The OEMMFF94sParams and OEMMFFParams are now supplemented with a generic set of van der Waals parameters for many metals and counterions to improve robustness.
A new function, OEIsValidMMFFMolecule, has been added that can be used to check if OEMMFFParams are available for a molecule.

Loading a SMIRNOFF set of parameters using OESmirnoffParams no longer picks up the library charges.