StructureGenerator.github.io

Surge: A Fast Open-Source Chemical Graph Generator

Brendan D. McKay, Mehmet Aziz Yirik and Christoph Steinbeck

About

Surge is a chemical structure generator based on the canonical generation path method. Surge uses the Nauty package to compute automorphism groups of graphs and generates all non-isomorphic constitutional isomers of a given molecular formula. Surge is available under a liberal open source license.

Documentation

A complete user manual is included in the package.

How to get surge

Releases, source code and an issue tracker can be found at the surge github repository.

Citing surge

If you use surge, please cite:

McKay, B.D., Yirik, M.A. & Steinbeck, C. Surge: a fast open-source chemical graph generator. J Cheminform 14, 24 (2022). https://doi.org/10.1186/s13321-022-00604-9

Usage

Surge is a command line tool. Running surge -u C10H16O will generate the 452458 isomers of C₁₀H₁₆O in 0.1s on some vanilla flavor year-2021 PC. Running surge -S C10H16O outputs those structures in SMILES format. You can either use surge -S C10H16O > myresults.smi to redirect the output into a result file, or use the -oswitch to provide a filename. Further formats supported are SD Files (SDF) and a concise Surge-specific format.
For large sets of structures, the -z option for compressing the output in gzip format will come in handy.

surge -help will show all options. For complete instructions, please see the user manual.

Authors

Surge was developed by

Brendan McKay, School of Computing, Australian National University, Canberra, ACT, Australia

Mehmet Aziz Yirik, Christoph Steinbeck, Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, Jena, Germany