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Dependencies
- art <7.0,>=6.5
- matplotlib <3.11,>=3.10
- mdanalysis <3.0,>=2.10
- networkx <3.7,>=3.6
- numba <0.70,>=0.65.0
- numpy <3.0,>=2.3
- pandas <3.1,>=3
- psutil <8.0,>=7.1
- python-json-logger <5.0,>=4.0
- pyyaml <7.0,>=6.0
- rdkit >=2025.9.5
- requests <3.0,>=2.32
- rich <15.0,>=14.2
- waterentropy <2.3,>=2
16 optional dependencies
- furo[docs]
- markupsafe[docs]
- nbsphinx[docs]
- pre-commit[pre-commit]
- pylint[pre-commit]
- pytest[testing]
- pytest-cov[testing]
- pytest-sugar[testing]
- pytest-xdist[testing]
- rstcheck[pre-commit]
- ruff[pre-commit]
- sphinx[docs]
- sphinxcontrib-contentui[docs]
- sphinxcontrib-details-directive[docs]
- sphinx-copybutton[docs]
- sphinx-rtd-theme[docs]