Data for: "Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics"

This dataset contains raw data for hydration and sublimation free energy calculations used to calculate intrinsic aqueous solubility. The sublimation folder contains output text files from Castep and Gaussian. The hydration folder contains output text files from Gaussian and Gromacs.本数据集包含用于计算本征水溶解度的水合与升华自由能计算所需的原始数据。其中，升华文件夹（sublimation folder）存放有来自Castep与Gaussian的输出文本文件；水合文件夹（hydration folder）存放有来自Gaussian与Gromacs的输出文本文件。