biopython>=1.88
biotite>=1.5
click
einops
huggingface_hub
hydra-core
mdtraj
numba
numpy<2.5
omegaconf
openmm
pdbecif
pydantic
pyyaml
rdkit
requests
scipy
tenacity
torch<2.14,>=2.11
tqdm

[:sys_platform == "linux"]
triton

[cuda]

[cuda12]

[cuda12:sys_platform == "linux"]
torch==2.13.0+cu126
cuequivariance==0.11.1
cuequivariance-torch==0.11.1
cuequivariance-ops-torch-cu12==0.11.1
cuequivariance-ops-cu12==0.11.1

[cuda:sys_platform == "linux"]
cuequivariance==0.11.1
cuequivariance-torch==0.11.1
cuequivariance-ops-torch-cu13==0.11.1
cuequivariance-ops-cu13==0.11.1

[dev]
pre-commit
py3dmol>=2.5.5
pytest
pytest-cov

[viz]
ipykernel
ipywidgets>=8
matplotlib
playwright
py3Dmol
