Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
No reported malware or high/critical advisories · Details
The current version has no OSV.dev malware reports and no critical or high-severity vulnerabilities.
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Dependencies
- boruta
- chembl-structure-pipeline >=1.2.0
- gbmtsplits
- gitpython
- jsonpickle
- matplotlib >=2.0
- ml2json
- mlchemad
- mols2grid
- numpy
- optuna
- pandas >=1.2.2
- papyrus-scripts
- parameterized
- pebble
- rdkit
- scikit-learn >=1.0.2
- tqdm
- xgboost
17 optional dependencies
-
biopython[extra]extra == "extra"
-
chemprop<2.0.0,>=1.6.0[chemprop]extra == "chemprop"
-
dask[extra]extra == "extra"
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isort[dev]extra == "dev"
-
mold2-pywrapper[extra]extra == "extra"
-
mordred[extra]extra == "extra"
-
padel-pywrapper>=1.0.2.post1[extra]extra == "extra"
-
pre-commit[dev]extra == "dev"
-
prodec[extra]extra == "extra"
-
pytest[dev]extra == "dev"
-
qsprpred[dev]extra == "dev"
-
qsprpred[full]extra == "full"
-
rdkit<2023.9.6[chemprop]extra == "chemprop"
-
ruff[dev]extra == "dev"
-
signature-pywrapper[extra]extra == "extra"
-
torch>=1.7.0[deep]extra == "deep"
-
yapf[dev]extra == "dev"
Used By
- dock 112/mo