HR-machine/ESol

Dataset Card for ESol (Estimated Solubility) Dataset Dataset Summary The ESOL dataset is designed for estimating the aqueous solubility of chemical compounds directly from their molecular structure. This dataset includes 2,874 experimentally measured solubility values. The most significant features for predicting solubility include calculated octanol-water partition coefficient (logP), molecular weight, the proportion of heavy atoms in aromatic systems, and the number of rotatable bonds.