click>=8.0
click-option-group>=0.5
pyyaml>=6.0
numpy<2.0,>=1.26
tqdm>=4.0
pydantic>=2.0
mdtraj>=1.10
MDAnalysis<3.0,>=2.6
biopython>=1.81
parmed
gromacswrapper
scipy>=1.10
matplotlib>=3.5
networkx>=2.8
numba>=0.60
jinja2
statsmodels
PeptideConstructor

[dev]
pytest>=7
pytest-cov
ruff
black
mypy

[minimal]

[ml]
torch<2.5,>=2.4
dgl==1.1.3
e3nn>=0.5
torchdata<0.12,>=0.11
ml-collections>=0.1

[openmm]
openmm>=8.2
