Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

ChemAudit

Authors: Rajan, Kohulan;
Abstract

1.0.0 (2026-02-05) Features add batch processing frontend with real-time progress (cecc359) add Celery batch processing infrastructure (84d6a6d) add CI pipeline and test infrastructure (5b1374f) add client examples and tests (1c0137b) add common schemas and health endpoint (2d28580) add Ctrl+Enter keyboard shortcut with react-hotkeys-hook (5a29625) add DECIMER and COCONUT integration clients (004d06a) add environment configuration files (8d54150) add export API endpoint and tests (3a93087) add export dialog and PDF API integration (6527759) add indices filtering to export endpoint (GET and POST) (633b2a4) add integration API endpoints with rate limiting (65543a5) add ML-readiness calculation explanation (e32747b) add ML-readiness scoring, NP-likeness, and scaffold extraction (0ea0227) add Nginx reverse proxy configuration (c1e324a) add PDF report generator with WeasyPrint (7d9bcc6) add production docker-compose and deployment guide (8229e9c) add production Dockerfiles with multi-stage builds (fe16dfc) add profiling infrastructure and baseline benchmarks (4526c25) add Prometheus metrics to FastAPI backend (82503d3) add PubChem and ChEMBL integrations with tests (f6f0d83) add RecentMolecules dropdown component (c49637e) add Redis validation cache with InChIKey keys (d9bd86a) add scoring display frontend components (859babb) add selection badge, Export Selected button, and indices to export (de3f530) add selection state and checkbox column to batch results table (54557ad) add standardization frontend components (931dc6c) add structural alert frontend components (dbb7802) add structural alert screening backend (48624f8) add TypeScript types for environment variables (dc2cdca) add URL sharing with useSearchParams (e3c5f5a) add useLocalStorage and useRecentMolecules hooks (3009cdb) add WebSocket progress and batch API endpoints (4a3c63f) Batch processing supports tsv and txt files (83f84e1) brand ChemAudit with crimson "Chem" across docs site (a7d068f) brand ChemAudit with crimson "Chem" across docs site (308122b) configure Prometheus and Grafana services (2eabfff) create API client and TypeScript types (2491767) create chemistry-inspired color palette and visual refresh (d9c6c67) create claymorphism landing page (557bbba) create claymorphism landing page (f1c7eb6) create Docker Compose and backend scaffolding (69d4d0b) create enhanced score visualizations with informative tooltips (1880802) create ErrorFallback component and NotFound page (148a401) create export service with factory pattern (edd0ac7) create Grafana monitoring dashboard (1112739) create molecule parser with defensive sanitization (4853b57) create RDKit.js integration with WASM memory management (c805b33) create React + TypeScript + Vite frontend scaffolding (9f0b422) create single validation page and complete workflow (85c987f) create theme CSS system and sidebar navigation (1adcc21) create theme CSS system and sidebar navigation (b3a9c86) create UI components and wire up app (d6faf67) create validation results UI components (001c006) Detailed implmentation of batch processing with user desired selections (f07fdb9) documents added as github pages (415a58e) documents added as github pages (d5c5891) implement API key authentication and apply rate limits (b2f37c8) implement lazy-loaded routes with code splitting (8ecaaa7) implement SlowAPI rate limiter with Redis storage (359bf46) implement stereochemistry and representation checks (196dfad) increase batch limits to 1GB/1M molecules and extend timeouts (ce48071) integrate ErrorBoundary and 404 route in App (bb5cd12) integrate recent molecules in SingleValidation page (16f6d7e) major improvements and bug fixes (f37fca5) matomo intergration (5e730b2) readme updates (ee4116b) scaffold Docusaurus and configure for GitHub Pages (7c7d934) scaffold Docusaurus and configure for GitHub Pages (8ea0eb7) scoring: enhance ML-readiness scorer with 7 fingerprints and 451 descriptors (bc1ea14) update API service with environment configuration (2963b32) update screenshots (e315e70) use ChemAudit logo as docs site favicon (854fe8e) use ChemAudit logo as docs site favicon (2461127) verify SMARTS precompilation and document final benchmarks (1e679c9) wire up main app with routes and exception handlers (267370c) Bug Fixes add GitHub logo to navbar and center-align footer (37ee5d3) Add token to release workflow for authentication (be7730d) align footer with Docs left, Community right, copyright centered (6794485) Backend linting issues (5d1c164) backend: correct Murcko scaffold generic extraction (9a60cfd) cleanup frontend to adhere to linting warnings (a777725) cleanup unused frontend functions (f80bd8a) COCONUT tests (6344276) correct ErrorFallback type compatibility with react-error-boundary (9b4f788) correct RDKit descriptor count from 217 to ~208 (5098b90) docker compose production (c011659) docker production deployment (a26258d) docker: correct API URL and healthcheck endpoint (c06f22c) docs footer with coffee icon, linked author and Steinbeck Lab (e36499e) docs footer with coffee icon, linked author and Steinbeck Lab (52bc23f) export tests (fe18ead) frontend: link API Docs to backend /docs endpoint (814e2e4) frontend: molecule sizing and error messages (7ddf3c2) make all batch results table columns sortable (9ff5da9) pagination issues (916438c) project production deployment setup (e2b4d43) register stereo and representation checks in validation engine (604c8e1) resolve CI failures - add lib files, fix ruff, update workflows (d5f32d4) resolve test failures and add pytest-benchmark support (fc2afcd) safety tests (4446d0d) screenshots (30878c5) update docs site baseUrl and links for ChemAudit rename (6e0354d) update docs site footer to match main website style (8391f07) update docs site footer to match main website style (9797d23) update GitHub URLs from placeholder to Kohulan/ChemAudit (e9581c4) update RDKit version to match backend (14a5c61) use API_DOCS_URL environment variable in Header (3b83d01) use original database logos (deaf2b1) Documentation add comprehensive README with quick start guide (157b9b5) convert API Reference, Deployment, and Troubleshooting documentation (2a4ab25) convert API Reference, Deployment, and Troubleshooting documentation (2439201) convert Getting Started, Introduction, and User Guide documentation to Docusaurus (da58ba7) convert Getting Started, Introduction, and User Guide documentation to Docusaurus (74c1ad8) create comprehensive troubleshooting FAQ (3865f96) create comprehensive user guide documentation (01d0ba5) create deployment documentation (88627cd) initialize project (8a3a026) map existing codebase (518120d) update README footer attribution (a1c6b1e)

If you use this software, please cite it as below.

Keywords

machine-learning, cheminformatics, rdkit, chemical-structure-validation, drug-discovery

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average