self sorting outcomes in cage-like molecules

Using self-sort maps

These were introduced based on our coarse-grained model here: DOI

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

This is just a simple interface, where you can map the angles and building block connectivities of interest and the data will be collated for you.

Currently this covers ditopic + tritopic, ditopic + tetratopic and tritopic + tetratopic cage topologies.

Go to Notion link: self-sort dataset v0.0.3

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

Future plans for a web-app:

This setup was organised relatively quickly. However, the computational models used in this research are so cheap that on-the-fly calculations are possible in a web-backend. This would allow for a user to supply their own inputs and have the models run immediately.

Topology and angle request form:

I will continue to update the self-sort maps and the models that are part of them as we progress this work. For now, if you are interested in any particular topologies, you can send this request here: