Introduction¶

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:

Entropy Evaluation (see Entropy evaluation chapter)
Conformer free Energies ( see Conformer Free Energies chapter)
Solvation free Energies (see Solvation energy estimation chapter)

Note

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.