(2) The Gibbs free energy of hydration, expressed in kJ/mol and denoted by dgtot, along with its polar and apolar components (dgp/dga), and the hydrogen-bond strength of donor and acceptor atoms, can be estimated using a Python library named Jazzy . In this context, sdc, sdx, and sa represent the strengths of the C-H donor, X-H donor (where X denotes non-carbon atoms), and acceptor, respectively. Jazzy also provides atomic features such as partial charge (q) and charge-dependent dynamic polarizability (α). These features are post-processed to describe interactions within a molecule as follows: