Szybki TK 2.1.0¶
OESzybki.SetProteinhas 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¶
EnergyWindowfor conformer generation in OEFreeFormConfOptions is now consistent with that in OEOmegaOptions in the
Two methods in OEFreeFormConfResults,
PrintCsv, have been modified to widen the scope of the associated streams.
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.