Handling of Highly Symmetric Molecules for Chemical Structure Elucidation in a CAST/CNMR System

In chemical structure elucidation, symmetric structures sometimes need careful handling. In the course of the development of a system for NMR-based structure elucidation, we have developed a method for processing chemical structures with high symmetry by applying an efficient algorithm for graph inf...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2016, Vol.14(6), pp.193-195
Main Authors: KOICHI, Shungo, KOSHINO, Hiroyuki, SATOH, Hiroko
Format: Article
Language:English
Subjects:
CAST/CNMR
Chemical structure elucidation
Graph inference
Highly symmetric chemical graphs
NMR chemical shift data
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Summary:In chemical structure elucidation, symmetric structures sometimes need careful handling. In the course of the development of a system for NMR-based structure elucidation, we have developed a method for processing chemical structures with high symmetry by applying an efficient algorithm for graph inference. In the present letter, we describe the outline of the algorithm by taking bibenzyl as an example. The method has been implemented to CAST/CNMR, a system for NMR-based structure/chemical shift prediction.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2015-0067