numpy>=1.24
rdkit>=2025.3
torch>=2.4
joblib>=1.3
safetensors>=0.4
huggingface_hub>=0.20
egnn-pytorch>=0.2.8
einops>=0.6
tqdm>=4.60
lightgbm>=4.0
optuna>=4.0
optuna-integration[sklearn]>=4.0
mordredcommunity>=2.0

[:python_version < "3.14"]
scikit-learn>=1.7

[:python_version >= "3.14"]
scikit-learn>=1.8

[dev]
zao[test]
ruff==0.16.10

[gpu]

[gpu:sys_platform == "linux" and platform_machine == "x86_64" and python_version >= "3.11"]
nvmolkit>=0.6

[test]
pytest
pandas
