The Szybki Toolkit library provides a facility for force field based optimization and thermodynamic property estimations of small molecule ligands or protein-ligand complexes with small molecule ligands.

The following basic functionalities are available:


Units of energy in various Szybki TK outputs are in kcal/mol.

The aim of this manual is to familiarize the user with the Szybki Toolkit functionalities, however, it does not provide explanations of basic OEChem classes and functions. Therefore reading the OEChem manual beforehand is highly recommended.

See also