Chembience Docker Postgres RDKit Module

This repository is a fork of the Docker "Official Image" for postgres. It adds builds for the Postgres RDKit extension module. The project has been created as component of the Chembience project, however, can be used for local Docker image builds independently of the Chembience setup. Additionally, the following ready-to-pull Docker images have been made available at Dockerhub:

Postgres	RDKit version	Docker Image	Build Status
13	2021.03.1	docker pull chembience/postgres-rdkit:postgres-13.rdkit-2021.03
13	2020.09.3	docker pull chembience/postgres-rdkit:postgres-13.rdkit-2020.09
12	2020.03.6	docker pull chembience/postgres-rdkit:postgres-12.rdkit-2020.03
11	2019.09.3	docker pull chembience/postgres-rdkit:postgres-11.rdkit-2019.09

Currently, only RDKit extension for Postgres 11 and newer are supported and only Debian builds are available.

How to build a Docker image locally

Clone the repository, use the Postgres update.sh script and run the build script:

git clone https://github.com/chembience/docker-postgres-rdkit-compile
cd docker-postgres-rdkit-compile
./update.sh
./build

This would build all available Docker images in the table above. In order to build a specific one, add a specific target, e.g. Postgres 13 with RDKit 2021-03:

./build postgres-rdkit-2021-03 postgres-13-rdkit-2021-03

How to configure the database

There are no particular changes made with regard to Postgres in comparison to the parent version of this GitHub repository. Hence, it should be configurable the way it is described at the official-images repository.

How to start a database instance and use the RDKit extension

In each of the version directories in the repository root (11/, 12/, or 13/), there is a docker-compose.yml file which demonstrates how to include the database to your own docker-compose-based project. The terms "postgres_rdkit_db_volume_xx" and "sphere" in the yml file can be changed according to your own needs, they are just presets in order do start a demonstration system. To do this, e.g. with Postgres 13, go there and start the database with docker-compose:

cd 13
docker-compose up 

You can access the database with the psql script there for testing (the password for this test project is set to "Postgres0"):

./psql
Password for user postgres: 
psql (13.2 (Debian 13.2-1.pgdg100+1))
Type "help" for help.

postgres=# create extension rdkit;
CREATE EXTENSION
postgres=# 

For the configuration of Postgres user and password add the variables

POSTGRES_PASSWORD=Postgres0
POSTGRES_USER=postgres

to the .env file of your docker-compose.yml project file. For further configuration details read the section above or read the README of the original project.

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2021-05-09, markus.sitzmann@gmail.com

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Original README as provided by the source project of this fork:

https://github.com/docker-library/postgres

Maintained by: the PostgreSQL Docker Community

This is the Git repo of the Docker "Official Image" for postgres (not to be confused with any official postgres image provided by postgres upstream). See the Docker Hub page for the full readme on how to use this Docker image and for information regarding contributing and issues.

The full image description on Docker Hub is generated/maintained over in the docker-library/docs repository, specifically in the postgres directory.

See a change merged here that doesn't show up on Docker Hub yet?

For more information about the full official images change lifecycle, see the "An image's source changed in Git, now what?" FAQ entry.

For outstanding postgres image PRs, check PRs with the "library/postgres" label on the official-images repository. For the current "source of truth" for postgres, see the library/postgres file in the official-images repository.

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