Learning protein-ligand binding affinity using atomic environment vectors.

conda create -f devtools/conda-envs/ael-test.yaml

pip install .

python -m ael.train --help

python -m ael.predict --help

Run tests:

pytest

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Copyright (c) 2020-2021, Rocco Meli

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.