faves-compliance¶

Regulatory-compliance screening. Structural alerts (1,585 SMARTS via RDKit FilterCatalog), BOILED-Egg permeability classification, controlled-substance scaffold detection, and prior-art disclosure via InChIKey lookup.

The framework is described in the FAVES V4 paper (ChemRxiv). This container ships the reference implementation.

Pre-reqs¶

Docker
~2 GB RAM
No GPU
Optional: Redis instance for InChIKey cache

Deploy¶

docker run -d \
  --name novomcp-faves \
  -p 8004:8004 \
  --restart unless-stopped \
  ghcr.io/novomcp/faves-compliance:latest

Wire into the engine¶

export NOVOMCP_COMPLIANCE_URL=http://localhost:8004

Verify¶

curl -s http://localhost:8004/health
# {"status":"healthy","rdkit_version":"2024.9.4","smarts_alerts":1585}

curl -s -X POST http://localhost:8004/api/classify \
  -H 'Content-Type: application/json' \
  -d '{"smiles":"CC(=O)Oc1ccccc1C(=O)O"}'

Tools that light up¶

check_compliance, full compliance profile: alerts, BOILED-Egg, PK class, prior-art status
get_molecule_profile, fills the compliance section (returns empty when unwired)
screen_library, bulk compliance filter for candidate lists

Env vars¶

Var	Default	Purpose
`PORT`	`8004`	HTTP listen port
`REDIS_URL`	(unset)	Optional Redis for InChIKey lookup cache
`SMARTS_CATALOG`	`rdkit-default`	Alternative catalogs: `rdkit-default`, `pains-a`, `pains-b`, `pains-c`, or a filesystem path

What FAVES-compliance is not¶

This ships the open reference implementation of the FAVES framework. It provides: - Structural-alert flagging (RDKit-standard catalog) - BOILED-Egg permeability classification - Scaffold-based controlled-substance detection - Basic prior-art disclosure checks

It does not ship: - A curated regulatory corpus beyond the RDKit-default alert set - A maintained-current SMARTS ruleset that tracks regulatory changes - A certified/indemnified hosted service (21 CFR Part 11-aligned, audit-backed)

Those are operational commitments handled by the hosted FAVES service. If you need certified compliance for a regulated submission, run the reference implementation locally for triage and route the shortlist through the hosted service for the record-of-audit call.

Notes¶

Stateless; scale horizontally.
The RDKit FilterCatalog is deterministic, same SMILES always produces the same alert set for a given catalog.
Prior-art lookup requires an internet connection when the local cache misses.