Molecules in silico: The generation of structural formulae and its applications.
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Authors
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 contribution | Moleküle in Siliko:: Die Generierung von Strukturformeln und ihre Anwendungen. |
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Original language | English |
Journal | Journal of Computer Chemistry, Japan |
Volume | 3 |
Issue number | 3 |
Pages (from-to) | 85-96 |
Number of pages | 12 |
ISSN | 1347-1767 |
DOIs | |
Publication status | Published - 10.09.2004 |
Externally published | Yes |
- Chemistry - Molecular graphs, strutural formulae, Molecular generator, structure elucidation, Patents in chemistry, combinatorial libraries