numpy
pandas
scikit-learn
scipy
matplotlib
seaborn
jupyterlab
ipykernel
rdkit
tqdm
selfies
torch==1.13
gpytorch
botorch

[all]
torch==1.13
jupyterlab
rxnfp@ git+https://github.com/leojklarner/rxnfp.git@master
tqdm
drfp
ipykernel
selfies
numpy
rdkit
pandas
botorch
transformers
gpytorch
seaborn
grakel
scipy
matplotlib
graphein
scikit-learn

[dev]
pytest
black
isort

[docs]
furo
nbsphinx
nbsphinx-link
sphinx-copybutton
m2r2
nbstripout
pandoc
pydocstyle
sphinx
sphinx-inline-tabs
sphinxext-opengraph
sphinxcontrib-gtagjs
ipython
watermark
sphinx_codeautolink

[graphs]
numpy
pandas
scikit-learn
scipy
matplotlib
seaborn
jupyterlab
ipykernel
rdkit
tqdm
selfies
torch==1.13
gpytorch
botorch
graphein
grakel

[rxn]
numpy
pandas
scikit-learn
scipy
matplotlib
seaborn
jupyterlab
ipykernel
rdkit
tqdm
selfies
torch==1.13
gpytorch
botorch
transformers
rxnfp@ git+https://github.com/leojklarner/rxnfp.git@master
drfp
