extra-requirements.txt

rdkit==2023.9.6: preprocessing, deep-learning, machine-learning, test
smilespe==0.0.3: preprocessing, deep-learning, machine-learning, test
seaborn: preprocessing, deep-learning, machine-learning, test
joblib: preprocessing, deep-learning, machine-learning, test
pillow: preprocessing, deep-learning, machine-learning, test
h5py: preprocessing, deep-learning, machine-learning, test
pandas<=2.0.0: preprocessing, deep-learning, machine-learning, test
cached_property==1.5.2: preprocessing, deep-learning, machine-learning, test
numpy: preprocessing, deep-learning, machine-learning, test
dill==0.3.6: preprocessing, deep-learning, machine-learning, test
shap==0.44.0: deep-learning, machine-learning
IPython: preprocessing, deep-learning, machine-learning
imblearn: preprocessing, machine-learning, deep-learning
umap-learn==0.5.1: machine-learning, deep-learning
kneed==0.8.2: machine-learning, deep-learning
kaleido==0.2.1: machine-learning, deep-learning
plotly: machine-learning, deep-learning
chembl_structure_pipeline==1.1.0: preprocessing, machine-learning, deep-learning
timeout_decorator==0.5.0: preprocessing, machine-learning, deep-learning
torch==2.5.1: deep-learning
dgl<=2.0.0: deep-learning
scikeras==0.12.0: deep-learning
dgllife==0.3.2: deep-learning
deepchem==2.8.0: deep-learning
torch_geometric==2.6.1: deep-learning
tensorflow==2.15.0: deep-learning
tensorflow-probability==0.25.0: deep-learning
boruta==0.4.3: preprocessing, machine-learning
scikit-learn<1.6: machine-learning, deep-learning
optuna==4.1.0: machine-learning, deep-learning
scikit-multilearn==0.2.0: machine-learning, deep-learning
pydantic: deep-learning
pytest>=7.1.1: test
pytest-cov>=3.0.0: test
mypy>=0.942: test
flake8>=4.0.1: test
tox>=3.25.0: test