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

[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]
openff-toolkit>=0.16
openmmforcefields>=0.12

[md]
pdbfixer
openmm>=8.0

[plumed]
openmm-plumed>=1.0

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