yamasakih / rdkit_cartridge Goto Github PK

Dockerfile for building the RDkit PostgreSQL cartridge. More info on the cartridge can be found here

To run use something like this:

docker run -d -p 5432:5432 --name postgresdb <image id>

To install cartridge into your specific database do something like this:

docker exec -it <container_name> psql -h localhost -U docker -c 'CREATE EXTENSION rdkit' <postgres_db_name>

or from within the container:

psql -h localhost -U docker -c 'CREATE EXTENSION rdkit' <postgres_db_name>

Note: this is quite a 'fat' disribution as it contains everything needed to build RDKit as well as postgreSQL. As such its suitable as a general purpose hacking box, but for deployment purposes it would be possible to create a more lightweight version. I may do this in the future. Let me know if there is demand for this.