numpy<3.0,>=1.21
rdkit<2027,>=2023.3
scipy<2.0,>=1.9
pandas<3.0,>=1.3

[dev]
pytest>=7.0
pytest-cov
pre-commit
ruff
mypy
matplotlib<4.0,>=3.5
seaborn<1.0,>=0.11
scikit-learn<2.0,>=1.0

[viz]
matplotlib<4.0,>=3.5
seaborn<1.0,>=0.11
scikit-learn<2.0,>=1.0

[web]
gradio<6,>=4.44
huggingface_hub<1.0,>=0.23
