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
- click >=8.0.0
- datamol
- dpu-utils >=0.2.13
- h5py
- numpy
- pandas
- pydantic
- pyyaml
- rdkit
- scikit-learn
- scipy
- tqdm
72 optional dependencies
-
adjusttext[all]extra == "all"
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adjusttext[viz]extra == "viz"
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biopython[protein]extra == "protein"
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biopython[all]extra == "all"
-
celluloid[dev]extra == "dev"
-
chembl-webresource-client[chembl]extra == "chembl"
-
chembl-webresource-client[all]extra == "all"
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dgl<=2.0[all]extra == "all"
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dgl<=2.0[ml]extra == "ml"
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dgllife[all]extra == "all"
-
dgllife[ml]extra == "ml"
-
esm[protein]extra == "protein"
-
esm[all]extra == "all"
-
geomloss[all]extra == "all"
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geomloss[otdd]extra == "otdd"
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ipycache[dev]extra == "dev"
-
ipywidgets[dev]extra == "dev"
-
isort[dev]extra == "dev"
-
jupyterlab[dev]extra == "dev"
-
markdown-include[docs]extra == "docs"
-
matplotlib[viz]extra == "viz"
-
matplotlib[all]extra == "all"
-
mdx-truly-sane-lists[docs]extra == "docs"
-
mike>=1.0.0[docs]extra == "docs"
-
mkdocs[docs]extra == "docs"
-
mkdocs-jupyter[docs]extra == "docs"
-
mkdocs-material>=7.1.1[docs]extra == "docs"
-
mkdocs-material-extensions[docs]extra == "docs"
-
mkdocstrings[docs]extra == "docs"
-
mkdocstrings-python[docs]extra == "docs"
-
molfeat>=0.10.0[ml]extra == "ml"
-
molfeat>=0.10.0[all]extra == "all"
-
munkres[all]extra == "all"
-
munkres[otdd]extra == "otdd"
-
mypy==1.17.0[dev]extra == "dev"
-
nbconvert[docs]extra == "docs"
-
nbconvert[dev]extra == "dev"
-
nbstripout[dev]extra == "dev"
-
numba>=0.59[dev]extra == "dev"
-
opentsne[all]extra == "all"
-
opentsne[otdd]extra == "otdd"
-
pot[otdd]extra == "otdd"
-
pot[all]extra == "all"
-
pre-commit[dev]extra == "dev"
-
psutil[dev]extra == "dev"
-
pykeops[all]extra == "all"
-
pykeops[otdd]extra == "otdd"
-
pytest>=6.0[test]extra == "test"
-
pytest-cov[test]extra == "test"
-
pytest-dotenv[test]extra == "test"
-
pytest-timeout[test]extra == "test"
-
pytest-xdist[test]extra == "test"
-
pytz[all]extra == "all"
-
pytz[chembl]extra == "chembl"
-
ruff==0.12.4[dev]extra == "dev"
-
seaborn[viz]extra == "viz"
-
seaborn[all]extra == "all"
-
sentence-transformers[all]extra == "all"
-
sentence-transformers[protein]extra == "protein"
-
torch<3.0.0,>=2.0.0[otdd]extra == "otdd"
-
torch<3.0.0,>=2.0.0[ml]extra == "ml"
-
torch<3.0.0,>=2.0.0[all]extra == "all"
-
torch-geometric[ml]extra == "ml"
-
torch-geometric[all]extra == "all"
-
torchaudio<3.0.0,>=2.0.0[ml]extra == "ml"
-
torchaudio<3.0.0,>=2.0.0[all]extra == "all"
-
torchaudio<3.0.0,>=2.0.0[otdd]extra == "otdd"
-
torchvision<1.0.0,>=0.15.0[ml]extra == "ml"
-
torchvision<1.0.0,>=0.15.0[otdd]extra == "otdd"
-
torchvision<1.0.0,>=0.15.0[all]extra == "all"
-
umap-learn[dev]extra == "dev"
-
watermark[dev]extra == "dev"