Surge logo chemical structure generator

Brendan D. McKay, Christoph Steinbeck and Mehmet Aziz Yirik

C8H11NO2

Introduction

Surge is an open-source program for generating the graphs of chemical structures.

It is written in portable C and runs on the command line in Linux, MacOSX or Windows.

Manual

A full description of the options is provided by the manual.

The paper describing the program is:   Brendan D. McKay, Mehmet Aziz Yirik and Christoph Steinbeck, Surge: a fast open-source chemical graph generator, Journal of Cheminformatics, 14, article 24 (2002).

A draft version: is available at ChemRxiv.

How to get it

The main source page for surge is on GitHub. Some precompiled executables are there.

You can also compile it youself from the source files using the instructions given in the manual. You will need nauty, and if you want the optional built-in ability to gzip the output you will need zlib.

Main changes from version 1

  1. Default is counting only. Use -F for SDfile output.
  2. -R filters duplicate Kekule structures under carbon-ring aromaticity.
  3. -h#, -h#:# limit the number of cycles of 6 atoms.
  4. -C#, -C#:# limit the number of chord-free cycles of 6 carbon atoms.
See the manual for details.

Contact

Brendan.McKay (at) anu.edu.au