numpy<2.3,>=1.24
scipy<2.0,>=1.10
matplotlib<4.0,>=3.6
pandas<3.0,>=1.5
scikit-learn<2.0,>=1.2
mdtraj<2.0,>=1.9
openmm<9.0,>=8.0
rdkit<2025.0,>=2024.03.1
psutil<6.1,>=5.9
pygount<3.2,>=2.6
deeptime<0.5,>=0.4.5

[fixer]

[fixer:python_version < "3.12"]
pdbfixer>=1.9

[mlcv]
torch>=2.2
mlcolvar>=1.2
deeptime>=0.4
