These formulas mimic the Yukawa potential and yield real numerical values. Here, r i , q i , and α i denote the coordinates, partial charge, and charge-dependent dynamic polarizability of atom i, respectively. N is the total number of atoms, and β = 0.01 Å-1 is used as an arbitrary tuning parameter. The 3D coordinates, including hydrogens, were generated from SMILES strings and optimized using the universal force field (UFF) implemented in the RDkit package. The temperatures were added in this set of descriptors, too.