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Erkennung, Beschreibung und Visualisierung molekularer Strukturen

In: Mathematik Schlüsseltechnologie für die Zukunft

Author

Listed:
  • A. Kerber

    (Universität Bayreuth, Lehrstuhl II für Mathematik
    Chemical Concepts GmbH)

  • R. Laue

    (Universität Bayreuth, Lehrstuhl II für Mathematik
    Chemical Concepts GmbH)

  • T. Wieland

    (Universität Bayreuth, Lehrstuhl II für Mathematik
    Chemical Concepts GmbH)

Abstract

This research project is devoted to the development of general algebraic, combinatorial and graph-theoretical algorithms for molecular structure elucidation. Our present knowledege is implemented in the software product MOLGEN which is briefly introduced here; its capabilities and methods are described, and some ideas of the mathematical background are discussed. MOLGEN is available in a platform-independent version with a graphical user interface, and it is already now intensively used in education, research and industry. We also point to the further developments which will extend MOLGEN and increase its abilities considerably - as there are an automatic classification of 3D-placements of molecules in space, a flexible data bank for discrete structures, and a redundancy-free merging of molecular fragments.

Suggested Citation

  • A. Kerber & R. Laue & T. Wieland, 1997. "Erkennung, Beschreibung und Visualisierung molekularer Strukturen," Springer Books, in: Karl-Heinz Hoffmann & Willi Jäger & Thomas Lohmann & Hermann Schunck (ed.), Mathematik Schlüsseltechnologie für die Zukunft, pages 371-383, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-60550-5_31
    DOI: 10.1007/978-3-642-60550-5_31
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