Spaces:
Running
Running
Commit History
-
feat(admet): ProTox 3.0 ML toxicity prediction — backend client + endpoint, frontend ProTox tab, restored sidebar chevron
38e4510
-
Fix pipeline MSA/AI stall, add SwissADME-parity ADMET panel, PubChem search, docking ligand data
- Pipeline: lazy litellm loading in interpreter/llm_client, brace-safe prompt building, EBI MSA best-effort (clustalo->muscle) + in-process progressive MSA fallback (msa_fallback.py), robust polling with consecutive-failure detection in PipelineResults. - ADMET: SwissADME-parity block (BOILED-Egg polygons, ESOL, Martin bioavailability, Muegge, radar, SA score), HBA as pure N+O count, recharts radar/BOILED-Egg/range-bar panel, chemical name in header. - PubChem: /api/admet/search autocomplete + name/CID->SMILES resolution, debounced compound search box on ADMET page. - Docking: ligand essential-data table (formula, MW, heavy atoms, H count, HBA/HBD/TPSA/RB/LogP) and per-pose hydrogen counts. - Pin backend start scripts to backend/.venv.5bb077e
-
test: comprehensive validation & fuzz testing with bug fixes
- Add 84-test feature validation suite (test_feature_validation.py) covering all 19 platform features against real biological data (aspirin, caffeine, ibuprofen, 4HHB, TP53, P00698, etc.) - Add 71-test fuzz/random data suite (test_fuzz_random.py) with random SMILES, PDB IDs, sequences, SQL injection, XSS, path traversal, huge payloads, malformed JSON, Unicode, control characters - Fix Foldseek structure comparison: handle nested list-of-lists alignment format from updated API (structure_analysis.py:257) - Fix input sanitization for control characters in interactions, pathways, uniprot, and domains routers to prevent httpx.InvalidURL unhandled 500s - Fix KEGG search URL encoding with urllib.parse.quote - Fix ADMET BalabanJ segfault on Windows (os.name guard) and MolVolume exception handling - Add subprocess isolation for RDKit on Windows (admet router) - Add missing reportlab submodule mocks to conftest.py - Add asyncio_mode=auto to pytest.ini for async test support - 187 …d17fdb8
-
fix: ADMET 422 - remove stray untyped request param from endpoint
b92ecb8 -
chore: remove daily rate limiting from MD, function prediction, and ADMET endpoints
3bac6d8
-
Phase 3a/4/5: ADMET descriptors (RDKit), MD simulation (OpenMM), function prediction (DeepFRI-inspired) — backend + frontend
99fb209