├── .github └── workflows │ ├── code-check.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── .vscode ├── extensions.json └── settings.json ├── CITATION.cff ├── LICENSE ├── README.md ├── codemeta.json ├── docs ├── Makefile ├── api.md ├── conf.py ├── guide │ ├── advanced.md │ ├── compound.md │ ├── contribute.md │ ├── download.md │ ├── gettingstarted.md │ ├── install.md │ ├── introduction.md │ ├── pandas.md │ ├── properties.md │ ├── pugrest.md │ ├── searching.md │ └── substance.md ├── index.md └── requirements.txt ├── examples ├── 1-introduction.ipynb ├── 2-getting-started.ipynb ├── CAS registry numbers.ipynb └── Chemical fingerprints and similarity.ipynb ├── pubchempy.py ├── pyproject.toml ├── scripts └── make-docs ├── tests ├── conftest.py ├── test_assay.py ├── test_compound.py ├── test_compound3d.py ├── test_download.py ├── test_errors.py ├── test_identifiers.py ├── test_pandas.py ├── test_properties.py ├── test_requests.py ├── 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