A. Kerber, R. Laue, T. Wieland
Lehrstuhl II für Mathematik
Chemical Concepts GmbH
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.