680 Million Tautomers

We have used our Chemical Structure DataBase (CSDB == the database working behind the Chemical Identifier Resolver), an aggregated collection of over 150 small-molecule databases totaling 103.5 million structure records, to conduct a comprehensive analysis of tautomerism in small-molecule databases.  On basis of our rules for the enumeration of all formal tautomers of a chemical structure, we systematically generated a set of 680 million tautomer structures (including the original structure record set).
You can read more about the results of our analysis here:


The article is part of Yvonne Martin’s special issue of the Journal of Computer-Aided Molecular Design about tautomerism.

The article also gives quite a bit of information of how we have built the database working behind the Resolver.