Fig. 2

Linear correlation diagrams for the experimental versus calculated hydration free energies for a training set of 77 molecules without IHB parameters, b test set of 47 SAMPL4 molecules without IHB parameters, c training set of 77 molecules with IHB parameters, and d test set of 47 SAMPL4 molecules with IHB parameters. Indicated in red circles are the solute molecules involving IHBs