Showing posts from December, 2022

Mining Ring Systems in Molecules for Fun and Profit

I've been a longtime fan of Peter Ertl's work on identifying and classifying the ring systems in molecules.  I wanted a Python implementation for some of my work, so I coded something similar in spirit to what Peter has published.  In this post, I begin by highlighting some of Peter's papers and showing some interesting analyses that can be performed with a tool for extracting ring systems.   After introducing the motivation for the work, we get into the geeky details and explore one approach to identifying ring systems.  Finally, we will look at a simple application of the method and explore the ring systems in marketed drugs.  In an upcoming post, I'll show another, more interesting, application of the method.  The code accompanying this post is in a Jupyter notebook on GitHub .   In addition, the core code for extracting ring systems from molecules has been incorporated into the latest version of my pip installable useful_rdkit_utils package.  I've also incorpora