ipbhalle/ccdbc repository overview

⁠ccdbc

Combined Chemistry DataBase Cartridges

This project combines the database extensions pgchem⁠ and RDKit⁠ in a single PostgreSQL 11⁠ Docker image, that can be started with e.g.

docker run -e POSTGRES_PASSWORD="your-OWN-password" -v /path/to/your/storage:/var/lib/postgresql/data ipbhalle/ccdbc

This project is a spin-off of CRIMSy⁠ and our NatBase project (yet unpublished).

When setting up your database, please activate the extensions with the following SQL commands:

CREATE EXTENSION IF NOT EXISTS "pgchem_tigress";
CREATE EXTENSION IF NOT EXISTS "rdkit";

⁠More docs

The container is based on the official PostgreSQL container, so all info from https://hub.docker.com/_/postgres⁠ and in particular https://github.com/docker-library/docs/blob/master/postgres/README.md⁠ applies.

The pgchem_tigress extension was developed by Ernst-Georg Schmid and can be found at https://github.com/ergo70/pgchem_tigress/⁠. Please note that pgchem_tigress builds on GPL licensed OpenBabel.

The RDkit cartridge is described at https://www.rdkit.org/docs/Cartridge.html⁠.

Have fun!