Erkennung, Beschreibung und Visualisierung molekularer Strukturen

A. Kerber, R. Laue, T. Wieland

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.

• Einführung
• Modelle der Isomerie
• MOLGEN+ 3.0, ein leistungsfähiger Strukturgenerator
• MOLGEN im Einsatz beim Kooperationspartner
• Eine plattformunabhängige graphische Oberfläche
• Ein flexibles Datenbankmodul
• Flexible Methoden für das Klassifizieren von Molekülen
• Redundanzfreie Verklebung von Fragmenten
• Literatur