Szybki TK 2.0.2¶
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.BFGSoptimization method. Users had to explicitly use the
OEOptType.SD_BFGSmethod. 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.