Installing the Protein Ligand Benchmark Set

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

Installation from Source

To install PLBenchmarks from source, clone the repository from github:

git clone https://github.com/openforcefield/PLBenchmarks.git
cd PLBenchmarks

Create a custom conda environment which contains the required dependencies and activate it:

conda env create --name plbenchmarks --file devtools/conda-envs/test_env.yaml
conda activate plbenchmarks

The final step is to install PLBenchmarks itself:

python setup.py develop