https://github.com/mcs07/docker-postgres-rdkit

PostgreSQL Docker image with RDKit cartridge
https://github.com/mcs07/docker-postgres-rdkit

cheminformatics docker-image postgresql rdkit

Last synced: about 3 hours ago
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PostgreSQL Docker image with RDKit cartridge

• Host: GitHub
• URL: https://github.com/mcs07/docker-postgres-rdkit
• Owner: mcs07
• License: mit
• Created: 2018-07-14T12:52:15.000Z (over 6 years ago)
• Default Branch: master
• Last Pushed: 2020-05-18T22:45:01.000Z (over 4 years ago)
• Last Synced: 2024-04-19T05:44:04.957Z (7 months ago)
• Topics: cheminformatics, docker-image, postgresql, rdkit
• Language: Dockerfile
• Homepage: https://hub.docker.com/r/mcs07/postgres-rdkit/
• Size: 5.86 KB
• Stars: 16
• Watchers: 3
• Forks: 18
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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](https://hub.docker.com/_/postgres/), 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:

```yaml

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](https://hub.docker.com/_/postgres/) 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](https://github.com/mcs07/docker-rdkit) as an earlier build stage to provide the RDKit libraries.

To build, run:

    docker build -t postgres-rdkit .