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