Molecules in silico: The generation of structural formulae and its applications.

In information processing, in combinatorial chemistry, in structure elucidation, and in several other fields
of chemistry, the computer-aided generation of all structures (constitutional formulae) within a defined structure
space has become increasingly important. In this brief review the mathematical foundations of the
classical molecular model and thus of the generation process are outlined, and the current state of structure
generation as applied in software developed by the Bayreuth group is discussed.