MOLGEN-CID--A canonizer for molecules and graphs accessible through the Internet

Joachim Braun; Ralf Gugisch; Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker

doi:10.1021/ci030404l

MOLGEN-CID--A canonizer for molecules and graphs accessible through the Internet

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):542-8. doi: 10.1021/ci030404l.

Authors

Joachim Braun¹, Ralf Gugisch, Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker

Affiliation

¹ Department of Mathematics, Universität Bayreuth, D-95440 Bayreuth, Germany.

PMID: 15032534
DOI: 10.1021/ci030404l

Abstract

The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar string. The mode of operation of MOLGEN-CID is detailed and visualized with examples.