openbabel
Download : docker pull ghcr.io/autamus/openbabel
Compressed Size : 199MB
Description
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.
Usage
Pull (Download)
To download the latest version of openbabel run,
docker pull ghcr.io/autamus/openbabel:latest
or to download a specific version of openbabel run,
docker pull ghcr.io/autamus/openbabel:3.0.0
Run
To run the container as an application run,
docker run --rm ghcr.io/autamus/openbabel openbabel --version
or to run the container in an interactive session run,
docker run -it --rm ghcr.io/autamus/openbabel 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 ghcr.io/autamus/openbabel openbabel /Data/myData.csv
which will mount the ~/Documents/Data
directory on your computer to the /Data
directory within the container.
HPC
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.