title: Molecules in silico: a graph description of chemical reactions.
abstract: 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.
authors.affiliation: Department of Mathematics, University of Bayreuth, 95440 Bayreuth, Germany. kerber@uni-bayreuth.de
authors.forename: Adalbert
authors.initials: A
authors.lastname: Kerber
authors.forename: Reinhard
authors.initials: R
authors.lastname: Laue
authors.forename: Markus
authors.initials: M
authors.lastname: Meringer
authors.forename: Christoph
authors.initials: C
authors.lastname: Rücker