scipy>=1.16
matplotlib>=3.10
xarray>=2025.7.1
rdkit>=2025
ase>=3
numpy>=2.3
pandas>=2.2
h5netcdf>=1.7.0
scikit-learn>=1.5
jupyter>=1.0.0
py3dmol>=2.0.4
tqdm>=4.66.2
pyparsing>=3.2.5
fsspec
requests
aiohttp

[dev]
pytest>=5.2
pytest-cov>=4.1.0
hypothesis>=6
tox>=4.10.0
tox-uv>=1.29.0
pre-commit>=2.20.0
ruff==0.4.1
mypy>=1.9.0
pandas-stubs
scipy-stubs
types-tqdm
build
grayskull
sphinx
sphinx-autobuild
sphinx-autosummary-accessors
nbsphinx
sphinx-design
sphinx-autoapi

[vis]
bokeh>=3.5
datashader
seaborn
