click>=8.0.0
biopython>=1.80
propka>=3.5.1
numpy>=1.21.0
scipy>=1.7.0
scikit-learn>=1.0.0
matplotlib>=3.5.0
seaborn>=0.11.0
plotly>=5.0.0

[conda]
openmm>=8.0.0
pdbfixer>=1.9

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
black>=23.0.0
flake8>=6.0.0

[gnn]
torch>=2.0.0
torch-geometric>=2.4.0
torch-scatter
torch-sparse
pandas>=1.3.0

[ml]
torch>=2.0.0
h5py>=3.7.0

[torch]
torch>=2.0.0
