parameterized
pebble
numpy
scikit-learn>=1.0.2
pandas>=1.2.2
matplotlib>=2.0
chembl_structure_pipeline>=1.2.0
rdkit
optuna
gitpython
xgboost
boruta
tqdm
ml2json
jsonpickle
papyrus_scripts
gbmtsplits
mlchemad
mols2grid

[chemprop]
rdkit<2023.9.6
chemprop<2.0.0,>=1.6.0

[deep]
torch>=1.7.0

[dev]
qsprpred[full]
pre-commit
isort
yapf
ruff
pytest

[extra]
mold2-pywrapper
dask[distributed]
padel-pywrapper>=1.0.2.post1
Mordred
biopython
prodec
Signature-pywrapper

[full]
qsprpred[deep]
qsprpred[extra]
qsprpred[chemprop]
