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January 9, 2004Journal of Chemical Information and Computer Sciences

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

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

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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.

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Braun et al. (2004) studied this question.

synapsesocial.com/papers/6a209a4a48884d7e56911507 https://doi.org/10.1021/ci030404l

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