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The argent program system: A second-generation tool aimed at combinatorial search for new types of organic reactions. 2. Mathematical models in argent-1статья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Tratch S.S., Molchanova M.S., Zefirov N.S.
- Журнал: Match
- Номер: 46
- Год издания: 2002
- Издательство: University of Kragujevac
- Местоположение издательства: Serbia
- Первая страница: 275
- Последняя страница: 301
- Аннотация: The mathematical models of some reaction design problems are considered in detail; these models form the basis of the generation algorithm in ARGENT-1, the first of our new software systems for search and evaluation of unprecedented organic interconversions. The representation of graph symmetries by appropriate spatial symmetry operations makes it possible to explain the three-stage labeling process in ARGENT-1 in a clear and easily understandable manner; the nonequivalent vertex- and edge-labeled graphs are associated with orbits of the well-defined power group Gamma or its two subgroups Gamma' and Gamma". The use of the power group formalism for separate labeling stages resulted in presentation of mathematical models in a unified and very compact form. The applicability of the suggested models to some structural design problems is finally demonstrated.
- Добавил в систему: Зефиров Николай Серафимович