The MolSSI Container Hub for computational molecular science

The MolSSI Container Hub hosts a collection of curated, free and open-source Dockerfile and Apptainer (Singularity) image recipes to containarize major open-source scientific software and industrial training resources in artificial intelligence, data science, machine learning and computational molecular science. Our mission is to to minimize the burden of dealing with the complexities of setting up the scientific software and managing their dependencies which should improve research productivity and reproducibility across all domains of computational molecular sciences.

For contributing your image recipe(s) to the MolSSI Container Hub collection, follow the instructions here.

In order to build the documentation locally on your machine, follow the instructions here