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.