├── .DS_Store ├── .github └── workflows │ └── ci.yml ├── .gitignore ├── .readthedocs.yaml ├── .spr.yml ├── LICENSE.txt ├── MoleculeResolver.png ├── README.md ├── apply.py ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── conf.py │ └── index.rst ├── molecule_test_set ├── benchmark_molecule_names.json └── get_data_generate_identifiers.py ├── moleculeresolver ├── SqliteMoleculeCache.py ├── __init__.py ├── molecule.py ├── moleculeresolver.py ├── opsin-cli-2.8.0-jar-with-dependencies.jar └── rdkitmods.py ├── poetry.lock ├── pyproject.toml └── tests ├── benchmark_component_molecules.json ├── benchmark_component_molecules_iupac.json ├── get_iupac.py ├── rdkit_normalization_exceptions.py └── test_integration.py /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/.DS_Store -------------------------------------------------------------------------------- /.github/workflows/ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/.github/workflows/ci.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/.gitignore -------------------------------------------------------------------------------- /.readthedocs.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/.readthedocs.yaml -------------------------------------------------------------------------------- /.spr.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/.spr.yml -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /MoleculeResolver.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/MoleculeResolver.png -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/README.md -------------------------------------------------------------------------------- /apply.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/apply.py -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/docs/make.bat -------------------------------------------------------------------------------- /docs/requirements.txt: -------------------------------------------------------------------------------- 1 | sphinx-autoapi>=3.4.0 -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /molecule_test_set/benchmark_molecule_names.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/molecule_test_set/benchmark_molecule_names.json -------------------------------------------------------------------------------- /molecule_test_set/get_data_generate_identifiers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/molecule_test_set/get_data_generate_identifiers.py -------------------------------------------------------------------------------- /moleculeresolver/SqliteMoleculeCache.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/SqliteMoleculeCache.py -------------------------------------------------------------------------------- /moleculeresolver/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/__init__.py -------------------------------------------------------------------------------- /moleculeresolver/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/molecule.py -------------------------------------------------------------------------------- /moleculeresolver/moleculeresolver.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/moleculeresolver.py -------------------------------------------------------------------------------- /moleculeresolver/opsin-cli-2.8.0-jar-with-dependencies.jar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/opsin-cli-2.8.0-jar-with-dependencies.jar -------------------------------------------------------------------------------- /moleculeresolver/rdkitmods.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/moleculeresolver/rdkitmods.py -------------------------------------------------------------------------------- /poetry.lock: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/poetry.lock -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/pyproject.toml -------------------------------------------------------------------------------- /tests/benchmark_component_molecules.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/tests/benchmark_component_molecules.json -------------------------------------------------------------------------------- /tests/benchmark_component_molecules_iupac.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/tests/benchmark_component_molecules_iupac.json -------------------------------------------------------------------------------- /tests/get_iupac.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/tests/get_iupac.py -------------------------------------------------------------------------------- /tests/rdkit_normalization_exceptions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/tests/rdkit_normalization_exceptions.py -------------------------------------------------------------------------------- /tests/test_integration.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MoleculeResolver/molecule-resolver/HEAD/tests/test_integration.py --------------------------------------------------------------------------------