Surge: a fast open-source chemical graph generator

Our new article published today in the Journal of Cheminformatics reports on the development of surge, a chemical structure generator based on the canonical generation path method. To the best of our knowledge, surge is by far the fastest available structure generator today.

Surge uses the Nauty package to compute automorphism groups of graphs and generates all non-isomorphic constitutional isomers of a given molecular formula. It is available under a liberal open source license. Releases for Windows, Mac and Linux are available on

McKay, B.D., Yirik, M.A. & Steinbeck, C. Surge: a fast open-source chemical graph generator. J Cheminform 14, 24 (2022).