torch==2.1.2
torch-geometric==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
rdkit
tables
scipy
meeko
numpy
networkx
tensorboard
cvxopt
pyarrow
gitpython
botorch
pyro-ppl
gpytorch
omegaconf>=2.3
wandb
pandas

[dev]
bandit[toml]
black
isort
mypy
pip-compile-cross-platform
pre-commit
pytest
pytest-cov
ruff
tox
typeguard
types-pkg_resources
gitpython>=3.1.30
