OpenFE 1.0rc release: Benchmarking results

These are benchmarking results of the OpenFE 1.0rc release. Deposited are the calculated differences in binding free energy for ligands from 15 datasets from the Protein Ligand Benchmark set. The DDG values can be found in the "csv_files" folder, plots of the calculated DDG and DG values against the experimental data can be found in the folder "plots".

Input structures for the benchmark were taking from the protein ligand benchmark repository: 

https://github.com/openforcefield/protein-ligand-benchmark

Settings used in this benchmark: 

• Kartograf atom mapper
• Minimal spanning networks 
• allowing element changes
• Partial charge assignment using OpenEye ELF10 (user charges)
• Small molecule forcefield: OpenFF 2.1

The ligand networks (including mappings and partial charges) that were run to obtain these results can be found here: 

https://zenodo.org/records/13165855