chem-props¶

CPU-only molecular property calculator. RDKit-based descriptors, Morgan fingerprint similarity, BOILED-Egg permeability, and 2D-descriptor computation.

Pre-reqs¶

Docker (any OS)
~200 MB RAM
No GPU

Deploy¶

Via docker-compose (default):

Uncomment the chem-props block in docker-compose.yml, then:

docker compose up chem-props

Standalone:

docker run -d \
  --name novomcp-chem-props \
  -p 8003:8003 \
  --restart unless-stopped \
  ghcr.io/novomcp/chem-props:latest

Wire into the engine¶

export CHEM_PROPS_URL=http://localhost:8003

Or in docker-compose.yml, uncomment CHEM_PROPS_URL under engine.environment.

Verify¶

curl -s http://localhost:8003/health
# {"status":"healthy","service":"chem-props"}

curl -s -X POST http://localhost:8003/api/v1/calculate \
  -H 'Content-Type: application/json' \
  -d '{"smiles":"CC(=O)Oc1ccccc1C(=O)O"}'
# {molecular_weight, logp, tpsa, ... }

Tools that light up¶

calculate_properties
get_molecule_profile (partial, needs addie-models for full ADMET)
search_similar
Property fields inside check_compliance outputs

Env vars¶

Var	Default	Purpose
`PORT`	`8003`	HTTP listen port
`WORKERS`	`2`	Uvicorn workers
`LOG_LEVEL`	`info`	Log verbosity