├── .github ├── CODEOWNERS ├── CODE_OF_CONDUCT.md ├── ISSUE_TEMPLATE │ ├── bug-report.yml │ ├── config.yml │ ├── default-template.md │ └── feature-request.md ├── PULL_REQUEST_TEMPLATE.md ├── changelog_config.json └── workflows │ ├── code-check.yml │ ├── doc.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── LICENSE ├── NOTICE ├── README.md ├── auroris ├── __init__.py ├── _version.py ├── cli.py ├── curation │ ├── __init__.py │ ├── _curator.py │ ├── actions │ │ ├── __init__.py │ │ ├── _ac_stereoisomer.py │ │ ├── _base.py │ │ ├── _deduplicate.py │ │ ├── _discretize.py │ │ ├── _distribution.py │ │ ├── _mol.py │ │ └── _outlier.py │ └── functional.py ├── report │ ├── __init__.py │ ├── _report.py │ └── broadcaster │ │ ├── __init__.py │ │ ├── _base.py │ │ ├── _html.py │ │ ├── _logger.py │ │ └── templates │ │ └── report.html.jinja ├── types.py ├── utils.py └── visualization │ ├── __init__.py │ ├── _chemspace.py │ ├── _distribution.py │ └── utils.py ├── docs ├── api │ ├── actions.md │ ├── curator.md │ ├── functional.md │ ├── types.md │ ├── utils.md │ └── visualization.md ├── assets │ └── css │ │ └── custom-auroris.css ├── images │ ├── logo-black.svg │ └── logo-white.svg ├── index.md └── tutorials │ ├── data │ ├── AC_examples.png │ ├── Stereochemistry_flowchart.png │ └── dopamine_d2_data.csv │ ├── getting_started.ipynb │ ├── stereoisomerism_QSAR.ipynb │ └── utils.py ├── env.yml ├── mkdocs.yml ├── pyproject.toml └── tests ├── conftest.py ├── test_curator.py ├── test_deduplication.py ├── test_discretization.py ├── test_mol_curation.py ├── test_outlier_detection.py └── test_stereoisomer_ac.py /.github/CODEOWNERS: -------------------------------------------------------------------------------- 1 | * @cwognum 2 | -------------------------------------------------------------------------------- /.github/CODE_OF_CONDUCT.md: -------------------------------------------------------------------------------- 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