numpy>=1.21.0
scipy>=1.7.0
pandas>=1.3.0
torch>=1.12.0
torch-geometric>=2.0.0
torch-scatter>=2.1.0
rdkit>=2022.03.1
openmm>=7.5.0
mdtraj>=1.9.5
MDAnalysis>=2.4.0
pdbfixer>=1.11
dask>=2022.2.0
distributed>=2022.2.0
pyyaml>=6.0
python-json-logger>=2.0.0
matplotlib>=3.5.0
seaborn>=0.11.0
scikit-learn>=1.0.0
networkx>=2.6.0
plotly>=5.3.0
h5py>=3.6.0
luigi>=3.0.0
mlflow>=2.0.0
tqdm>=4.62.0

[dev]
pytest>=7.0.0
pytest-cov>=3.0.0
black>=21.12b0
flake8>=4.0.0
isort>=5.10.0

[ff]
openff-toolkit>=0.11.0
