Benchmark set inputs for absolute binding free energy calculations of fragment optimisations

Supplementary Information: "Evaluating the use of absolute binding free energy in the fragment optimization process" Provided here are the various scripts, input files, and results necessary to reproduce the outcomes of the above mentioned publication. Please see the provided README.md files for further information on the contents of this dataset.补充信息：《片段优化过程中绝对结合自由能（absolute binding free energy）的应用评估》 本数据集提供了复现上述已发表论文研究成果所需的各类脚本、输入文件与结果数据。如需了解本数据集的详细内容，请参阅随附的README.md文件。