Event Details
Structure Generation: Applications, Problems, Solutions
Presenter: Dr. Gunnar Brinkmann - Fakultaet fuer Mathematik, Universitaet Bielefeld, Germany
Supervisor: Dr. N. Horspool, Chair - Department of Computer Science
Date: Mon, February 26, 2001
Time: 09:00:00 - 10:00:00
Place: Engineering Office Wing Building, (EOW) Room # 430
ABSTRACT
ABSTRACT:
The aim of this talk is to give a short overview about structure generation. First some examples are given where structure generation programs turned out to be useful tools in research as well as in applications. Then the two main problems occurring when an efficient structure generation algorithm is to be designed are addressed: the problem of constructing the structures in question and the problem of isomorphism rejection, i.e. non-redudancy of the generated lists.
These problems are discussed using two seemingly closely related examples from combinatorial chemistry: benzenoids and fusenes with a given number of rings on one side and planar polycyclic hidrocarbons for a given chemical formula on the order.