├── .env.example ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md └── workflows │ ├── deploy-doc.yml │ ├── dev-build.yml │ ├── prod-build.yml │ ├── release-please.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── CHANGELOG.md ├── CITATION.cff ├── Dockerfile ├── Dockerfile.lite ├── LICENSE ├── README.md ├── app ├── __init__.py ├── exception_handlers.py ├── limiter.py ├── main.py ├── modules │ ├── all_descriptors.py │ ├── cdk_depict │ │ ├── __init__.py │ │ ├── abbreviations.py │ │ ├── advanced_controls.py │ │ ├── annotations.py │ │ ├── aromatic_display.py │ │ ├── cxsmiles_parser.py │ │ ├── data │ │ │ ├── group_abbr.smi │ │ │ └── reagent_abbr.smi │ │ ├── dative_bonds.py │ │ ├── hydrogen_display.py │ │ ├── mdl_hilite.py │ │ ├── multicenter_bonds.py │ │ ├── radical_perception.py │ │ ├── reaction_depiction.py │ │ └── style_presets.py │ ├── classyfire.py │ ├── coconut │ │ ├── descriptors.py │ │ └── preprocess.py │ ├── decimer.py │ ├── depiction.py │ ├── depiction_enhanced.py │ ├── fix_radicals.py │ ├── npscorer.py │ ├── pubchem_retrieve.py │ ├── toolkits │ │ ├── cdk_wrapper.py │ │ ├── helpers.py │ │ ├── openbabel_wrapper.py │ │ └── rdkit_wrapper.py │ └── tools │ │ ├── sugar_removal.py │ │ └── surge.py ├── routers │ ├── __init__.py │ ├── chem.py │ ├── converters.py │ ├── depict.py │ ├── ocsr.py │ └── tools.py ├── schemas │ ├── __init__.py │ ├── chem_schema.py │ ├── chemblstandardizer.py │ ├── classyfire.py │ ├── coconut.py │ ├── converters_schema.py │ ├── depict_schema.py │ ├── error.py │ ├── healthcheck.py │ ├── msg.py │ ├── ocsr_schema.py │ ├── pubchem_schema.py │ └── tools_schema.py └── templates │ ├── mol.html │ └── style.css ├── cm-dashboard.json ├── docker-compose.yml ├── docs ├── .vitepress │ ├── config.ts │ └── theme │ │ ├── custom.css │ │ └── index.js ├── Makefile ├── api-examples.md ├── architecture.md ├── chem.md ├── cluster-deployment.md ├── coconut.rst ├── conf.py ├── contributors.md ├── conversions.md ├── depict.md ├── docker.md ├── extra-requirements.txt ├── functional-group-highlighting.md ├── implementation-summary.md ├── index.md ├── index.rst ├── installation.md ├── introduction.md ├── issues.md ├── license.md ├── make.bat ├── markdown-examples.md ├── modules.rst ├── ocsr.md ├── public-api.md ├── public │ ├── Cheminf_API.png │ ├── Cheminf_APP.png │ ├── abstract.png │ ├── architecture.png │ ├── dfg_logo_schriftzug_blau_foerderung_en.gif │ ├── docs │ │ ├── gke-1.png │ │ ├── gke-2.png │ │ ├── gke-3.png │ │ ├── grafana.png │ │ ├── grafana_db.png │ │ ├── grafana_db_new.png │ │ ├── grafana_ds.png │ │ ├── grafana_ds_saved.png │ │ ├── grafana_login.jpeg │ │ └── prometheus.png │ ├── logo.png │ ├── logo_big.png │ ├── logo_big_light.png │ └── logo_light.png ├── python-documentation.md ├── python_modules.rst ├── requirements.txt ├── scaling.md ├── standalone.md ├── stout.md ├── sustainability.md ├── toolkits.rst ├── tools.md ├── tools.rst └── versions.md ├── frontend ├── .env.local.example ├── .gitignore ├── .prettierignore ├── .prettierrc ├── Dockerfile ├── LICENSE.txt ├── package-lock.json ├── package.json ├── postcss.config.js ├── public │ ├── SDS.png │ ├── android-chrome-192x192.png │ ├── android-chrome-512x512.png │ ├── apple-touch-icon.png │ ├── favicon-16x16.png │ ├── favicon-32x32.png │ ├── favicon.ico │ ├── index.html │ ├── manifest.json │ ├── noise.svg │ └── standalone │ │ ├── apple-touch-icon.png │ │ ├── asset-manifest.json │ │ ├── closable.html │ │ ├── duo.html │ │ ├── favicon-16x16.png │ │ ├── favicon-32x32.png │ │ ├── favicon.ico │ │ ├── iframe.html │ │ ├── index.html │ │ ├── logo.svg │ │ ├── manifest.json │ │ ├── popup.html │ │ ├── robots.txt │ │ ├── serve.json │ │ └── static │ │ ├── css │ │ ├── 622.365fdd8e.chunk.css │ │ ├── duo.f33a1767.css │ │ ├── main.748bd42d.css │ │ └── popup.748bd42d.css │ │ └── js │ │ ├── 159.6bd8317f.chunk.js │ │ ├── 605.fc6bd27b.chunk.js │ │ ├── 605.fc6bd27b.chunk.js.LICENSE.txt │ │ ├── 622.359ea126.chunk.js │ │ ├── 78.fab565cc.chunk.js │ │ ├── duo.d5fdddf3.js │ │ ├── duo.d5fdddf3.js.LICENSE.txt │ │ ├── main.79dbaca8.js │ │ ├── main.79dbaca8.js.LICENSE.txt │ │ ├── popup.1839355a.js │ │ └── popup.1839355a.js.LICENSE.txt ├── src │ ├── App.js │ ├── components │ │ ├── chem │ │ │ ├── AllFiltersView.jsx │ │ │ ├── ClassyfireView.jsx │ │ │ ├── CoconutPreProcessingView.jsx │ │ │ ├── DescriptorsView.jsx │ │ │ ├── ErtlFunctionalGroupView.jsx │ │ │ ├── FixRadicalsView.jsx │ │ │ ├── HOSECodeView.jsx │ │ │ ├── NPlikenessView.jsx │ │ │ ├── PubChemLookupView.jsx │ │ │ ├── StandardizeView.jsx │ │ │ ├── StandardizedTautomerView.jsx │ │ │ ├── StereoisomersView.jsx │ │ │ ├── StructureErrorView.jsx │ │ │ └── TanimotoView.jsx │ │ ├── common │ │ │ ├── Footer.jsx │ │ │ ├── Header.jsx │ │ │ ├── HighlightedMoleculeCard.jsx │ │ │ ├── LoadingScreen.jsx │ │ │ ├── MolFileUpload.jsx │ │ │ ├── MoleculeCard.jsx │ │ │ ├── Navigation.jsx │ │ │ ├── SMILESDisplay.jsx │ │ │ └── SMILESInput.jsx │ │ ├── convert │ │ │ ├── FormatConversionView.jsx │ │ │ ├── Mol2DView.jsx │ │ │ └── Mol3DView.jsx │ │ ├── depict │ │ │ ├── Depict2DMultiView.jsx │ │ │ ├── Depict3DView.jsx │ │ │ ├── MoleculeDepiction2D.jsx │ │ │ ├── MoleculeDepiction3D.jsx │ │ │ ├── StructureDrawView.jsx │ │ │ └── StructureVisualizerView.jsx │ │ ├── ocsr │ │ │ └── OCRView.jsx │ │ └── tools │ │ │ ├── InChIView.jsx │ │ │ ├── RInChIView.jsx │ │ │ ├── StructureGenView.jsx │ │ │ └── SugarRemovalView.jsx │ ├── context │ │ └── AppContext.js │ ├── hooks │ │ ├── useApiCall.js │ │ └── useMolecule.js │ ├── index.js │ ├── pages │ │ ├── AboutPage.jsx │ │ ├── ChemPage.jsx │ │ ├── ConvertPage.jsx │ │ ├── DepictPage.jsx │ │ ├── HomePage.jsx │ │ ├── OCSRPage.jsx │ │ ├── PrivacyPolicy.jsx │ │ ├── TermsOfService.jsx │ │ └── ToolsPage.jsx │ ├── services │ │ ├── api.js │ │ ├── chemService.js │ │ ├── convertService.js │ │ ├── depictService.js │ │ ├── ocsrService.js │ │ └── toolsService.js │ ├── styles │ │ ├── animations.css │ │ └── tailwind.css │ └── utils │ │ ├── inchiUtils.js │ │ └── rinchiUtils.js └── tailwind.config.js ├── ops ├── docker-compose-dev.yml ├── docker-compose-prod.yml ├── docker-compose.lite.yml ├── zero-downtime-deploy-bash-script.sh └── zero-downtime-deploy-lite.sh ├── package.json ├── prometheus_data └── prometheus.yml ├── public └── img │ ├── logo.png │ ├── logo.svg │ ├── logo_small.png │ └── logo_small_inverted.png ├── requirements.txt ├── requirements_lite.txt └── tests ├── caffeine.png ├── segment_sample.gif ├── segment_sample.png ├── small_molecule.png ├── test_cdk_abbreviations.py ├── test_cdk_advanced_controls.py ├── test_cdk_annotations.py ├── test_cdk_aromatic_display.py ├── test_cdk_cxsmiles_parser.py ├── test_cdk_dative_bonds.py ├── test_cdk_hydrogen_display.py ├── test_cdk_mdl_hilite.py ├── test_cdk_multicenter_bonds.py ├── test_cdk_radical_perception.py ├── test_cdk_reaction_depiction.py ├── test_cdk_style_presets.py ├── test_chem.py ├── test_classyfire.py ├── test_converters.py ├── test_decimer.py ├── 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