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

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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.
Translated title of the contributionMoleküle in Siliko:: Die Generierung von Strukturformeln und ihre Anwendungen.
Original languageEnglish
JournalJournal of Computer Chemistry, Japan
Volume3
Issue number3
Pages (from-to)85-96
Number of pages12
ISSN1347-1767
DOIs
Publication statusPublished - 10.09.2004
Externally publishedYes

    Research areas

  • Chemistry - Molecular graphs, strutural formulae, Molecular generator, structure elucidation, Patents in chemistry, combinatorial libraries

DOI