Docker ​

NMRKit is containerized using Docker and is distributed publicly via the Docker Hub, a cloud-based registry provided by Docker that allows developers to store, share, and distribute Docker images.

To use this image:

• Make sure you have Docker installed and configured on your target deployment environment.
• Pull the NMRKit image by providing the appropiate tag.

docker pull nfdi4chem/nmrkit:[tag]

• NMRKit uses rdkit-cartridge-debian Postgres. Run the below command to spin up the image.

docker run -d --name postgres -e POSTGRES_PASSWORD=password -e POSTGRES_USER=nmrkit -p 5432:5432 informaticsmatters/rdkit-cartridge-debian:latest

• After the Postgres container is prepared to receive connections, initiate the NMRKit container by executing the following command and providing the Postgres credentials.

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 nfdi4chem/nmrkit:[tag]