├── .github └── workflows │ └── test.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── LICENSE ├── README.md ├── coverage-badge.svg ├── data ├── 1000rxns.gzip └── example.gzip ├── docs ├── Makefile ├── make.bat └── source │ ├── advanced-features.rst │ ├── common-use-cases.rst │ ├── conf.py │ ├── getting-started.rst │ ├── index.rst │ ├── installation.rst │ ├── modules.rst │ ├── molecule-module.rst │ ├── ord-documentation.rst │ ├── refs.bib │ ├── rxn_insight.rst │ └── visualization-guide.rst ├── environment.yml ├── mypy.ini ├── notebooks └── demo.ipynb ├── pyproject.toml ├── scripts └── convert_xml.py ├── src └── rxn_insight │ ├── __about__.py │ ├── __init__.py │ ├── classification.py │ ├── data │ ├── functional_groups.json │ └── smirks.json │ ├── database.py │ ├── molecule.py │ ├── ord.py │ ├── reaction.py │ ├── representation.py │ └── utils.py ├── tests ├── test_classification.py ├── test_database.py ├── test_import.py ├── test_new_syntax.py ├── 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