Molecules in silico: a graph description of chemical reactions.
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.
Kerber
Adalbert
A
Department of Mathematics, University of Bayreuth, 95440 Bayreuth, Germany. kerber@uni-bayreuth.de
Laue
Reinhard
R
Meringer
Markus
M
Rücker
Christoph
C