A API backend that computes Lipinski Rule of Five (Ro5) descriptors using RDKit.
Built with Flask, documented with Swagger (/apidocs), and containerized with Docker.
- Docker
- Docker Compose
The /apidocs/ page provides detailed information for all available API endpoints.
- Production: https://chiltepin.health.unm.edu/ro5/apidocs/
- Local: http://localhost:8000/apidocs/
UI Repository: Ro5-UI
- Clone the repository
git clone https://github.com/unmtransinfo/Ro5-API
- cd Ro5-API
- Start the development environment
docker compose -f compose-development.yml up --build
Ethanol:
curl -s -X POST http://localhost:8000/ro5 -H "Content-Type: application/json" -d '{"smiles":"CCO","vmax":1}' | jqAspirin:
curl -s -X POST http://localhost:8000/ro5 -H "Content-Type: application/json" -d '{"smiles":"CC(=O)OC1=CC=CC=C1C(=O)O","vmax":1}' | jqCaffeine:
curl -s -X POST http://localhost:8000/ro5 -H "Content-Type: application/json" -d '{"smiles":"CN1C(=O)N(C)C(=O)C(N(C)C=N2)=C12","vmax":1}' | jq