MOLGEN-CID - A Canonizer for Molecules and Graphs Accessible through the Internet.

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

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES（2004）

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摘要

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.

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