Szybki TK 2.1.0

New features

• OESzybki::SetProtein has been updated to return a Boolean, allowing failures to be handled in code.

• Szybki can now perform energy optimization using a SMIRNOFF force field (https://openforcefield.org/).

Minor bug fixes

• The default EnergyWindow for conformer generation in OEFreeFormConfOptions is now consistent with that in OEOmegaOptions in the OEOmegaSampling::Dense mode.

• Two methods in OEFreeFormConfResults, PrintTxt and PrintCsv, have been modified to widen the scope of the associated streams.

Documentation changes

• A new example program, Optimization of a bound ligand in a partially flexible receptor, has been added.

• A new example program, Single ligand in vacuum using SMIRNOFF, has been added.