===============
Model dataset 1
===============

Exploring self-sorting outcomes and topology maps in cage-like molecules.

Publication: `Systematic exploration of accessible topologies of cage molecules via minimalistic models <https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc03991a>`_

Based on building block properties, we have defined accessible topology maps, which give an idea of what cage topology you are likely to get after self-assembly:

.. image:: _static/self_sort_maps.png
  :alt: Summary of self-sort maps.

chemiscope visualisation
------------------------

For helping with this, I must thank G. Fraux (@Luthaf), M. Ceriotti and the
Cerrioti group. Here is a link to their paper on
`chemiscope <https://joss.theoj.org/papers/10.21105/joss.02117>`_.

.. toctree::
  :maxdepth: 1

  Restricted torsions, ditopic + tritopic <cg_model_jul2023_2p3_ton>
  Unrestricted torsions, ditopic + tritopic <cg_model_jul2023_2p3_toff>
  Restricted torsions, ditopic + tetratopic <cg_model_jul2023_2p4_ton>
  Unrestricted torsions, ditopic + tetratopic <cg_model_jul2023_2p4_toff>
  Unrestricted torsions, tritopic + tetratopic <cg_model_jul2023_3p4_toff>



Notion database
---------------

This is a simple interface where you can map the angles and building block connectivities of interest to stable topologies.

This covers ditopic + tritopic, ditopic + tetratopic and tritopic + tetratopic cage topologies.

**Go to Notion link**: `topology selection dataset v0.0.4`__

__ https://tarziaresearch.notion.site/actual-app-5a5b2f3c5a564fdeaf59c0752bf1ca6f

**Go to GitHub repository with structure and self-sort images**: `CGModel repositories`__

__ https://github.com/andrewtarzia/cgmodels/tree/main/datasets/cg_model_jul2023