Manual construction and mathematics- and computer-aided counting of stereoisomers. The example of oligoinositols
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Authors
Two methods to obtain numbers of stereoisomers and of achiral stereoisomers of a given molecular structure are detailed on the example of di- and triinositols. The first method is manual exhaustive construction free of redundance of all stereoisomers, which is rendered feasible by symmetry considerations despite the large number of isomeric triinositols (82176). The second method is counting without constructing, made possible by use of a mathematical tool, the Cauchy-Frobenius lemma, which actually is a formalized manner of considering symmetry. The results are compared to those obtained by computer-aided stereoisomer generation using the program MOLGEN 3.5. It is demonstrated that in their results all three methods agree.
Translated title of the contribution | Manueller Aufbau und Mathematik - und das computergestützte Zählen von Stereoisomeren. Das Beispiel Oligoinositole. |
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Original language | English |
Journal | Journal of Chemical Information and Computer Sciences |
Volume | 44 |
Issue number | 5 |
Pages (from-to) | 1654-1665 |
Number of pages | 12 |
ISSN | 0095-2338 |
DOIs | |
Publication status | Published - 28.09.2004 |
Externally published | Yes |
Bibliographical note
Copyright 2004 American Chemical Society
- Chemistry