numpy==2.0.2
numba==0.61.0
matplotlib
hydride
biotite
pydssp
logomaker
gemmi==0.6.5
torch>=2.4.1
scikit-learn
hydra-core
edit_distance
pytorch-lightning
rdkit
pandas
pdbeccdutils
einx
einops
mashumaro
nvidia-ml-py>=12.535.133
cuequivariance_ops_cu12>=0.5.0
cuequivariance_ops_torch_cu12>=0.5.0
cuequivariance_torch>=0.5.0
huggingface_hub
biopython

[build]

[dev]
redis
wandb
requests
types-requests==2.32.4.*
boltzgen[lint]
boltzgen[test]
boltzgen[doc]
boltzgen[build]

[doc]

[lint]
ruff

[test]
pytest
