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.
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:
- 8080:8080This image exposes port 5432 (the postgres port), so standard container linking will make it automatically available to the linked containers.
POSTGRES_PASSWORD: Superuser password for PostgreSQL.POSTGRES_USER: Superuser username (defaultpostgres).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.
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 .
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