bio>=1.7.1
chembl_structure_pipeline>=1.2.2
duckdb>=1.2.1
fastparquet>=2024.5.0
h5py>=3.14.0
huggingface-hub>=0.34.4
lightning>=2.4
matplotlib>=3.9.2
numpy>=2.0
pandarallel>=1.6.5
pandas>=2.3.2
polars>=1.33.0
pyarrow>=17.0.0
pyyaml>=6.0.1
rdkit>=2024.3.5
requests>=2.32.3
safetensors>=0.6.2
scikit-learn>=1.5.2
scipy>=1.16.1
seaborn>=0.13.2
selfies>=2.1.2
tensorboard>=2.18.0
tensorflow>=2.18.0
torch>=2.4
torchmetrics>=1.4.0.post0
torchvision
tqdm>=4.66.5

[dev]
ruff
