Docker repo for Quantum Chemistry

What's included?

Docker files to test-out basic cheminformatics and quantum chemistry.

The docker image is based off of https://github.com/beangoben/pimp_jupyter, a scientific jupyter notebook image with enabled nbextensions. Also included:

• Pyquante 1.6.5 and pyquante2
• RDKIT
• Openbabel
• 3dmoljs and imolecule for visualization
• cclib

How to use/build

To run the software on any computer you need to install docker.

Then you can either download or build the docker image.

To download running the following command in your favorite terminal:

docker pull beangoben/quant_chem_docker

of build it (good to change things) by moving to the git cloned repository :

docker build -t "beangoben/quant_chem_docker" .

And then move to whatever folder you want to work with and execute:

docker run -p 8888:8888 -v $(pwd):/home/jovyan/work -it beangoben/quant_chem_docker