nmr-respredict Service ​

The nmr-respredict container provides residual-based NMR chemical shift prediction. It is distributed as a separate Docker image and is included in the NMRKit Docker Compose stack for future integration.

Docker image ​

Source: stefhk3/nmr-respredict-docker

Role in NMRKit ​

In the current deployment, nmr-respredict runs alongside the API and shares the /shared volume. The FastAPI application does not yet expose a dedicated REST endpoint for this engine — prediction is currently routed through nmr-cli using the nmrdb.org and nmrshift engines.

Planned integration is tracked in #62 — Integrate nmr-respredict Docker image.

Compose configuration ​

nmr-respredict:
  image: nfdi4chem/nmr-respredict:dev-latest
  container_name: nmr-respredict
  entrypoint: /bin/sh
  stdin_open: true
  tty: true
  volumes:
    - shared-data:/shared

Requirements ​

• The container must be running for future respredict endpoints to work
• MOL/SDF structure files are passed via the shared volume at /shared
• PostgreSQL with RDKit cartridge is required for HOSE-code-based lookup

Related documentation ​

• Prediction module — currently available engines
• Architecture — system overview