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MolSSI Container Hub
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.. image:: _static/molssi_main_logo_inverted_white.png
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    :scale: 25%
    :class: only-dark
    :alt: MolSSI Container Hub logo

.. image:: _static/molssi_main_logo.png
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    :alt: MolSSI Container Hub logo

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.

.. Table of Contents
.. toctree::
    :maxdepth: 2
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    :hidden:

    installation
    quick_start
    base/index
    general/index
    compchem/index
    machine_learning/index
    contribute
    references
    dev_team
    acknowledgements

.. Grid for Documentation
.. grid:: 1 1 2 2

   .. grid-item-card:: Quick Start
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      Jump right into using MolSSI Container Hub!

      .. button-link:: ./quick_start.html
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        Quick Start Guide

   .. grid-item-card:: MolSSI Container Hub
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      MolSSI image registry for molecular science

      .. button-link:: https://hub.docker.com/u/molssi
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        MolSSI Recipes

   .. grid-item-card:: Machine Learning
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      A collection of image recipes for ML software

      .. button-link:: ./machine_learning/index.html
        :color: primary
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        Machine Learning

   .. grid-item-card::  Computational Chemistry
      :margin: 0 3 0 0

      Image recipes for computational chemistry

      .. button-link:: ./compchem/index.html
        :color: primary
        :expand:

        Computational Chemistry

.. list-table:: **Stay in Touch**
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   * - GitHub
     - MolSSI Hub
     - Zenodo Community
     - MolSSI Guidelines
   * - |GitHub|
     - |MolSSI Hub|
     - |Zenodo|
     - |MolSSI|


.. Badge(s)
.. |GitHub| image:: https://upload.wikimedia.org/wikipedia/commons/9/91/Octicons-mark-github.svg
   :target: https://github.com/molssi/molssi-hub
   :alt: molssi-hub GitHub Repository
   :width: 90

.. |MolSSI Hub| image:: images/docker.svg
   :target: https://hub.docker.com/u/molssi
   :alt: MolSSI Container Hub
   :width: 110

.. |Zenodo| image:: https://about.zenodo.org/static/img/logos/zenodo-gradient-square.svg
   :target: https://zenodo.org/communities/molssi/
   :alt: MolSSI Zenodo Community
   :width: 150

.. |MolSSI| image:: https://raw.githubusercontent.com/MolSSI/molssi-branding-guidelines/master/logos/main_logo/molssi_main.svg
   :target: https://molssi-ai.github.io/molssi-ai-guidelines/index.html
   :alt: MolSSI Guidelines and Best Practices
   :width: 140