Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Handling of Highly Symmetric Molecules for Chemical Structure Elucidation in a CAST/CNMR System
Shungo KOICHIHiroyuki KOSHINOHiroko SATOH
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2016 Volume 14 Issue 6 Pages 193-195

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Abstract

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.

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© 2016 Society of Computer Chemistry, Japan
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