Versions: [3.0.0, 3.1.1]


Download        : docker pull
Compressed Size : 199MB


Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It’s an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.


Pull (Download)

To download the latest version of openbabel run,

docker pull

or to download a specific version of openbabel run,

docker pull


To run the container as an application run,

docker run --rm openbabel --version

or to run the container in an interactive session run,

docker run -it --rm bash

Mounting volumes between the container and your machine

To access files from your machine within the openbabel container you’ll have to mount them using the -v external/path:internal/path option.

For example,

docker run -v ~/Documents/Data:/Data openbabel /Data/myData.csv

which will mount the ~/Documents/Data directory on your computer to the /Data directory within the container.


If you’re looking to use this container in an HPC environment we recommend using Singularity-HPC to use the container just as any other module on the cluster. Check out the SHPC openbabel container here.