ase==3.25.0
biopython>=1.85.0
MDAnalysis>=2.9.0
numpy>=2.2.0
pandas>=2.3.0
plotly>=6.0.0
pyKVFinder>=0.8.0
scikit-learn>=1.7.0
tqdm>=4.67.0

[dev]
black==25.1.0
flake8==7.3.0
pytest==8.4.1

[docs]
sphinx>=8.1.3
sphinx-rtd-theme>=3.0.2
