click>=8.0.1
palettable>=3.3.0
wandb>=0.12.2
torchinfo>=1.5.3
pytorch-lightning>=1.4.8
rdkit-pypi>=2021.9.2
selfies>=2.0.0
ruamel.yaml>=0.17.17
scikit-learn>=1.0.1
pandas>=1.3.4
torch>=1.13.1

[dev]
pytest>=6.2.4
coverage
safety>=1.10.3
flake8>=3.9.2
black>=21.10b0
flake8-bandit>=2.1.2
flake8-bugbear>=21.4.3
flake8-docstrings>=1.6.0
pre-commit-hooks>=4.0.1
isort
