Month: June 2021

  • Standardizing a molecule using RDKit

    Cheminformatics is hard. That is a great quote from Prof. Paul Finn. I think part of it is due to the nature of chemistry (e.g. which is the correct tautomer for this molecule?), and part of it is because of the lack of “standard” process definitions. So I am revisiting the standardization (of the molecule)/normalization(of […]