Installing the Protein Ligand Benchmark Set

The Protein Ligand Benchmark Set is currently only installable from source.

Installation from Source

The repository uses git-lfs (large file storage) for the storage of all the data file. Ideally git-lfs is installed first before cloning the repository.

conda create -n plbenchmark python=3.7 git-lfs
conda activate plbenchmark
git lfs clone https://github.com/openforcefield/protein-ligand-benchmark.git
cd protein-ligand-benchmark
conda env update --file environment.yml
pip install -e .