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

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

[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
gpytorch
botorch
graphein
grakel

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