PostgreSQL Docker Image with RDKit Cartridge

This is a PostgreSQL Docker image with the RDKit cartridge installed.

This image inherits from the official postgres image, and therefore has all the same environment variables for configuration, and can be extended by adding entrypoint scripts to the /docker-entrypoint-initdb.d directory to be run on first launch.

Running

Start Postgres server running in the background:

docker run --name mypostgres -p 5432:5432 -e POSTGRES_PASSWORD=mypassword -d mcs07/postgres-rdkit

Or run with an application via Docker Compose:

services:

  db:
    image: mcs07/postgres-rdkit
    restart: always
    environment:
      POSTGRES_PASSWORD: mypassword
    volumes:
      - /path/to/pgdata:/var/lib/postgresql/data

  adminer:
    image: adminer
    restart: always
    ports:
      - 8080:8080

This image exposes port 5432 (the postgres port), so standard container linking will make it automatically available to the linked containers.

Environment Variables

• POSTGRES_PASSWORD: Superuser password for PostgreSQL.
• POSTGRES_USER: Superuser username (default postgres).
• POSTGRES_DB: Default database that is created when the image is first started.
• PGDATA: Location for the database files (default /var/lib/postgresql/data).

See the official postgres image for more details.

Building

A multi-stage docker build is used to produce a lightweight production image without all the build dependencies. This image uses mcs07/rdkit as an earlier build stage to provide the RDKit libraries.

To build, run:

docker build -t postgres-rdkit .