mcs07/postgres-rdkit repository overview

⁠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 .