Computers in chemistry: Molecular structure generation and applications
Presented by Prof. Adalbert KERBER
Type: Keynote Lecture
The standard model of molecule (on the topological level of abstraction) is an unlabeled colored multigraph, expressing by its nodes the atoms, by its (multiple) edges the covalent bonds. The nodes are colored by atom names and states. But there are problems, the model expresses pairwise interactions only, so the notion of aromaticity shows that it should be generalized, maybe to a hypergraphic model. Since the graphs are unlabeled, they are orbits of a specific action of a symmetric group. MOLGEN generates such structural formulas, and it can be used in order to construct molecular libraries, for example patent libraries in such a way that two of them can easily be compared according to patent violations. Another important application is molecular structure elucidation.