ChemAudit

1.2.0 (2026-02-27)

Features

• add /profiles route with PresetPicker and ProfileBuilder, nav link in header (aae56ad)
• add /report/:shortId permalink route for shared batch reports (17465c2)
• add /report/:shortId permalink route for shared batch reports (2d3cc95)
• add /report/:shortId permalink route for shared batch reports (f95b250)
• add Bioavailability & Permeation references to About page (e27d29a)
• add bookmark result snapshots with IndexedDB storage (86ae31a)
• add conditional Profile Score column to batch results table (3068e1f)
• add desirability-based profile scoring module (5e8de57)
• add informational tooltips to Bioavailability Radar and BOILED-Egg sections (c396f4b)
• add pattern category classifier for structural alerts (f2fd38f)
• add profile score distribution chart to batch analytics (eddb58a)
• add profile_id to batch upload API and types (6784831)
• add profile_score sort extractor and profile stats to aggregator (220d290)
• add rotatable_bonds and aromatic_rings to batch results (f2089da)
• add scoring visual polish with count-up animations and chart variants (50af474)
• add session auto-purge, privacy page overhaul, and integration tests (d311925)
• add session-based data isolation for bookmarks and history (9c2e7cb)
• add tooltips and result messages to all 27 validation checks (6572263)
• add validation cache, canonical SMILES source, and batch-to-single navigation (ee2f934)
• batch UX overhaul — reorder sections, fix compare bug, add quick-nav and outlier popover (a1a7a8b)
• create ProfileSidebar component for batch upload flow (66dffee)
• enhance batch UX with comparison panel, export dialog, and subset actions (4b070dd)
• enrich AVAILABLE_CATALOGS with citations, DOIs, and scope descriptions (88c2c85)
• enrich structural alerts with catalog context, citations, and categories (b3eba8e)
• expand BOILED-Egg tooltip with model details, boundaries, and cross-validation stats (9eb7ea3)
• extract RDKit entry metadata and classify alert patterns (2821336)
• implement fingerprint and deduplication exporters (b7eec50)
• implement IUPAC converter, enhanced PDF sections, and tests (cbfd4f0)
• implement notifications, permalinks, and audit trail (77cd4ec)
• implement profiles CRUD with 8 presets, bookmarks, and batch subset actions (d17b4be)
• implement scaffold and property matrix exporters with tests (06fcc1c)
• improve batch analytics, chemical space scatter, and profile sidebar (e276f43)
• improve export pipeline, IUPAC conversion, and deployment config (da9ca07)
• integrate Phase 6 features into frontend — profiles, bookmarks, history, IUPAC, exports (136cd38)
• integrate SubsetActionPanel and Share permalink button in BatchValidation (c588ea6)
• move PDF checkboxes inline below PDF card and update input placeholder (acc9406)
• provision OPSIN runtime dependencies for IUPAC conversion (89df01a)
• redesign header as floating glass pill with code simplification (4bb9216)
• redesign ML readiness scorer with 4-dimension scientific assessment (17e9289)
• restyle bookmark button with ClayButton label and clear results on tab switch (6e6dbda)
• set up SQLAlchemy ORM foundation with 4 models and Alembic (a0b54eb)
• wire batch audit trail and webhook dispatch on completion (8e74c80)
• wire email dispatch in batch aggregation tasks and add NOTIFICATION_EMAIL config (b85ab2e)
• wire profile scoring into batch upload and Celery processing (732064e)
• wire ProfileSidebar into batch validation upload flow (a69c9aa)

Bug Fixes

• add SETGID/SETUID capabilities to Redis container for user switc… (84f7b45)
• add SETGID/SETUID capabilities to Redis container for user switching (d764874)
• comprehensive security hardening across backend, frontend, and infrastructure (8196f65)
• move Actions button next to Compare and wire onNewJob to navigate to new batch job (c1e5b35)
• resolve CI lint errors and test failures (967268e)
• resolve CI lint errors and test failures (2a40acb)
• resolve lint errors and clean up unused variables across backend (cd6c1e7)
• resolve merge conflict in standardization types (7c1204a)
• resolve permalink results not loading and improve scoring profile visibility (ee57ed8)
• use set_config() instead of SET LOCAL for RLS session variables (9daae3d)
• wire Alembic migrations into Docker startup and fix RLS session vars (1f5b48b)

Documentation

• add Bioavailability & Permeation docs page, update overview and sidebar (6393191)
• add design and implementation plans for features_v1 work (f424351)
• add scoring methodology reference and update user guide (ec83ca5)
• complete 06-06 backend integration gap closure plan (b412f73)
• complete 06-09 email dispatch wiring plan — WORK-13 done (bebe8f6)
• complete advanced export formats plan (2a00492)
• overhaul Docusaurus site with 5 new pages and 15 page updates (049fa5d)
• update About page with complete safety filter citations and accurate stats (b3d36d1)
• update privacy policy with IP logging, API key persistence, and localStorage disclosures (9391dc3)
• update ROADMAP and STATE for 06-08 completion — phase 6 fully complete (0b10545)