├── .flake8 ├── .github └── workflows │ └── matcher_ci.yml ├── .gitignore ├── .gitmodules ├── LICENSE ├── LICENSES_THIRD_PARTY ├── README.md ├── backend ├── .dockerignore ├── .env.example ├── Dockerfile ├── Makefile ├── __init__.py ├── backend_api.py ├── entrypoint.sh ├── environment.yml ├── initialize_db │ ├── ChEMBL_CYP3A4_hERG_metadata.csv │ ├── ChEMBL_CYP3A4_hERG_props.txt │ ├── ChEMBL_CYP3A4_hERG_structures.smi │ ├── example_queries.json │ ├── quick_start.sh │ ├── quick_start_metadata.csv │ ├── quick_start_props.csv │ ├── quick_start_structures.smi │ ├── test_metadata.csv │ ├── test_props.csv │ └── test_structures.smi ├── load_example_queries.py ├── models.py ├── openapi.json ├── requirements.dev.txt ├── requirements.txt ├── search_algorithm.py ├── smiles_syntax.py ├── ss_select.py └── tests │ ├── __init__.py │ ├── integration_tests │ └── test_db_build_complete.py │ └── unit_tests │ ├── __init__.py │ └── test_validate_selection.py ├── database ├── Dockerfile ├── environment.yml ├── load-extensions.sh ├── matcher_test_commands.md ├── matcher_test_data.csv ├── matcher_test_structures.fragments └── matcher_test_structures.smi ├── docker-compose.yml ├── frontend ├── .dockerignore ├── .env.example ├── Dockerfile ├── Makefile ├── __init__.py ├── assets │ └── examples_many_to_many.png ├── config.py ├── css │ ├── dash │ │ ├── dash.css │ │ └── skeleton_LICENSE.md │ └── matcher.css ├── dash_app.py ├── environment.yml ├── examples │ ├── 1.png │ ├── 2.png │ ├── 3.png │ ├── 4.png │ ├── 5.png │ ├── 6.png │ ├── 7.png │ ├── 8.png │ └── examples.html ├── frontend_api.py ├── js │ ├── matcher.js │ ├── promise-1.0.0.min.js │ └── rep.js ├── ketcher │ ├── apple-touch-icon.png │ ├── asset-manifest.json │ ├── favicon-16x16.png │ ├── favicon-32x32.png │ ├── favicon.ico │ ├── index.html │ ├── logo.svg │ ├── manifest.json │ ├── robots.txt │ ├── static │ │ ├── css │ │ │ ├── 2.1a1d4f17.chunk.css │ │ │ ├── 2.1a1d4f17.chunk.css.map │ │ │ ├── main.4b33aa94.chunk.css │ │ │ └── main.4b33aa94.chunk.css.map │ │ ├── js │ │ │ ├── 2.367764cc.chunk.js │ │ │ ├── 2.367764cc.chunk.js.LICENSE.txt │ │ │ ├── 2.367764cc.chunk.js.map │ │ │ ├── main.287e9b3d.chunk.js │ │ │ ├── main.287e9b3d.chunk.js.map │ │ │ ├── runtime-main.41b5a0b4.js │ │ │ └── runtime-main.41b5a0b4.js.map │ │ └── media │ │ │ └── overlay.8faf2386.svg │ └── templates │ │ ├── fg.sdf │ │ ├── library.sdf │ │ └── library.svg ├── monkey.py ├── pages │ ├── common │ │ ├── __init__.py │ │ ├── callbacks.py │ │ └── pairplot.py │ ├── rep │ │ ├── __init__.py │ │ ├── callbacks.py │ │ ├── constants.py │ │ └── layout.py │ └── snap │ │ ├── __init__.py │ │ ├── callbacks.py │ │ ├── constants.py │ │ └── layout.py ├── requirements.dev.txt ├── requirements.txt └── templates │ ├── matcher.html │ └── rep.html └── scripts ├── wait-for-it.sh └── wait-for-it_LICENSE /.flake8: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Merck/matcher/HEAD/.flake8 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