prexsyn-engine<1.2.0,>=1.1.0
torch>=2.8.0
click>=8.3.0
hydra-core>=1.3.2
joblib>=1.5.2
lightning>=2.5.5
lmdb>=1.7.3
matplotlib>=3.10.6
numpy>=2.3.3
omegaconf>=2.3.0
pandas>=2.3.3
pydot>=4.0.1
rich>=14.2.0
scikit-learn>=1.7.2
seaborn>=0.13.2
tqdm>=4.67.1
wandb>=0.22.2
rdkit>=2025.9.6
psutil>=7.2.2

[dev]
ruff
pyright
pre-commit
pytest
ipykernel
ipywidgets
mkdocs-material
mkdocs-awesome-nav
build
twine
huggingface_hub

[eval]
torch_geometric
gemmi
meeko
molscrub
