Tuesday, December 22, 2020

Generating publication quality figures of molecules using RDKit

With RDKit version 2020.09 the drawing code got a major overhaul and, IMO, it can now be used to make figures for publications. Based on Greg Landrum's show_mol function I made a simpler version for multiple molecules that'll also give you png and, especially, pdf files.

Blogger doesn't allow you to upload pdf files, so the picture above really doesn't do the corresponding pdf file justice.

This work is licensed under a Creative Commons Attribution 4.0