Docker ​

NMRKit is containerized using Docker and distributed via Docker Hub.

Pull the image ​

docker pull nfdi4chem/nmrkit:latest        # production
docker pull nfdi4chem/nmrkit:dev-latest    # development

Docker Compose (recommended) ​

The root docker-compose.yml starts the full stack:

cp env.template .env
docker compose up -d

Open http://localhost:8080/latest/docs for the Scalar API reference.

Volumes ​

• ./app is mounted into the API container for live code reload during development
• /var/run/docker.sock allows the API to docker exec into nmr-converter
• shared-data passes files between API, nmr-cli, and nmr-respredict containers

Standalone container ​

For a minimal deployment with an external PostgreSQL instance:

# Start PostgreSQL with RDKit cartridge
docker run -d --name postgres \
  -e POSTGRES_PASSWORD=password \
  -e POSTGRES_USER=nmrkit \
  -p 5432:5432 \
  informaticsmatters/rdkit-cartridge-debian:latest

# Start NMRKit API
docker run -d -p 8080:80 --name nmrkit \
  -e POSTGRES_PASSWORD=password \
  -e POSTGRES_USER=nmrkit \
  -e POSTGRES_SERVER=postgres \
  -e POSTGRES_DB=nmr_predict \
  --link postgres:postgres \
  nfdi4chem/nmrkit:latest

Server deployments (Traefik) ​

For hosted dev/prod environments, use the ops compose files:

# Development
docker compose -f ops/docker-compose-dev.yml up -d

# Production
docker compose -f ops/docker-compose-prod.yml up -d

These configurations use Traefik as a reverse proxy:

Health checks ​

Docker Compose health checks hit the registration module:

GET http://localhost:80/latest/registration/health

See also ​

• Deployment Overview — all deployment options
• nmr-cli service — companion container details
• Local Installation — development setup