MolSSI Container Hub#

Welcome to MolSSI Container Hub’s documentation.

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 and to boost research productivity and reproducibility across all domains of computational molecular sciences.

Quick Start

Jump right into using MolSSI Container Hub!

Quick Start Guide

MolSSI Container Hub

MolSSI image registry for molecular science

MolSSI Recipes

Machine Learning

A collection of image recipes for ML software

Machine Learning

Computational Chemistry

Image recipes for computational chemistry

Computational Chemistry