numpy>=1.22
pyyaml>=6.0
mdtraj>=1.9.7
matplotlib>=3.5
scipy>=1.7
scikit-learn>=1.0
pandas>=1.4
python-pptx>=0.6.21
pillow>=10.0

[all]
fastmdxplora[amber,ligand,md,plumed,umap]

[amber]
netCDF4>=1.6

[dev]
pytest>=7.0
pytest-cov>=4.0
ruff>=0.5.0
python-pptx>=0.6.21

[docs]
sphinx>=7.0
sphinx-rtd-theme>=2.0
myst-parser>=2.0

[ligand]
openmmforcefields>=0.12
rdkit>=2023.3
propka>=3.5

[md]
pdbfixer
openmm>=8.0

[pdf]
weasyprint>=60
markdown>=3.4

[test]
pytest>=7.0
pytest-cov>=4.0

[umap]
umap-learn>=0.5
