pandas>=1.3.3
numpy>=1.21.0
scipy>=1.10

[all]
molselect>=0.1
prody>=2.0
pdbfixer
openmm
mdtraj

[docs]
sphinx>=5
pydata-sphinx-theme
sphinx-design
sphinx-copybutton

[fixer]
pdbfixer
openmm

[mdtraj]
mdtraj

[prody]
prody>=2.0

[selection]
molselect>=0.1

[test]
pytest>=6.1.2
pytest-cov
