Szybki TK 2.0.2

New features

Minor bug fixes

  • An issue related to Szybki TK losing information about already perceived protein residues has been fixed.

  • Previously, highly clashed protein-ligand systems that were often a result of docking were not automatically relaxed when using the default OEOptType::BFGS optimization method. Users had to explicitly use the OEOptType::SD_BFGS method. Now, a clash that exceeds 1e6 (kcal/mol)/A on a gradient norm is detected and 5 steps of steepest descent optimization are automatically applied before the BFGS optimizer is run.