wacl-york / mcm-web

Code for the MCM web application
1 stars 1 forks source link

Redraw all structural diagrams #253

Open stulacy opened 6 months ago

stulacy commented 6 months ago

This is an attempt to redraw the structural diagrams of all species in the MCM. There are several benefits of doing this:

This PR contains an initial attempt at using rdkit to achieve this in Python, and contains a comparison of the resultant drawings with those currently used. These drawings need to be assessed for their scientific accuracy as well as any aesthetic changes (reducing the pen thickness for example) before they can be incorporated into the main website.

Addresses #115 and #181