structure generator

Brendan D. McKay, Christoph Steinbeck and Mehmet Aziz Yirik

Introduction

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

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.

Contact