This is only an example dockerization of ChemAxon JChem PostgreSQL Cartride. We don't suggest to use this exact image in production but it can provide an example to start building your own image.

!!!!!! IMPORTANT! This Image is only compatible with JPC 4.0 !!!!!!

1. Prerequisets

• docker installed
• Copy JPC 4.0: ( https://chemaxon.com/download?dl=%2Fdata%2Fdownload%2Fjpc%2F4.0%2Fjchem-psql_4.0.r20180510.134745_amd64.deb ) next to Dockerfile with the name: jpc.deb
• Copy a ChemAxon PSQL license next to Dockerfile with name: license.cxl

After settings you should have the following files in the directory:

Dockerfile
docker-compose.yml
jpc.deb
jpc-init.sh
license.cxl
LICENSE.txt
README.md
start.sh
start-log.sh

2. Building the image:

• Run: docker build -t cxn/jpc:latest .

This will build an image that is called cxn/jpc with the tag: latest. This image is based on Ubuntu 18.04 LTS (Bionic Beaver) and uses OpenJDK 8 (1.8.0_171) to run JPC. You can connect to the database as:

• USER: postgres
• PASSWORD: postgres

3. Starting a container

• Run docker run -ti cxn/jpc:latest

This will start the container and PostgreSQL server in it. Also starts and initialises JPC servcie. For a little test it will:

• create a table (as: CREATE table test(mol Molecule("sample"), id int);)
• insert some data (with SQL: insert into test(id, mol) values (1, 'c'), (2, 'cc'), (3, 'ccc');)
• selects all data (select * from test;)
• do a substructure search on data (select * from test where mol |<| 'cc';)
• finally drops table (drop table test;)
• after that it will change to /bin/bash as root user and wait for input

You can connect to the database with the following steps:

• change to postgres user: su postgres -
• connect to databse: psql
• and you can start running JPC related queries like: SELECT TRUE AS IS_SUBSTRUCTURE WHERE 'C'::molecule('sample')|<|'CC';

4. Using docker-compose

JPC can also be started with docker-compose. You should only do steps from #1 (extended with docker-compose installed) and than simply run docker-compose up