PostgreSQL Docker Image with RDKit Cartridge

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

Based on docker-library/postgres and mcs07/docker-postgres-rdkit, rdkit.

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 vladkmrdnv/postgres-rdkit

Or run with an application via Docker Compose:

version: "3.0"
services:

  db:
    image: vladkmrdnv/postgres-rdkit
    restart: always
    ports:
    - 5432:5432
    environment:
      POSTGRES_PASSWORD: mypassword
    volumes:
      - pgdata:/var/lib/postgresql/data
      - ./db/init.sql:/docker-entrypoint-initdb.d/init.sql

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

volumes:
  pgdata:

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. Required postgres versions and RDkit version using ARG.

• postgres_image_version: Version of Docker image
• postgres_pkg_server_version: Version of Postgres-server pkg. Must be Major from docker image version
• rdkit_git_ref: RDKit version. Check releases rdkit

To build, run:

docker build -t postgres-rdkit .