mdtraj>=1.9.9
torch_geometric>=2.6.1
torch>=2.6.0
modelcif==0.7
bio>=1.5.9
fire==0.7.0
huggingface-hub
hydra-core
dm-tree
stackprinter
typer
uv
einops
matplotlib>=3.10.7
requests
tqdm
dm-haiku>=0.0.12
ml-collections
absl-py
tensorflow-cpu>=2.12.0
jax==0.4.35

[cuda]
jax[cuda12]==0.4.35
nvidia-cuda-nvcc-cu12==12.8.93

[dev]
pytest
pytest-cov
pre-commit

[md]
openmm==8.4.0
openmm-cuda-12==8.4.0
