2016年1月
Handling of Highly Symmetric Molecules for Chemical Structure Elucidation in a CAST/CNMR System.
Journal of Computer Chemistry, Japan
- ,
- ,
- 巻
- 14
- 号
- 6
- 開始ページ
- 193
- 終了ページ
- 195
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.2477/jccj.2015-0067
- 出版者・発行元
- 日本コンピュータ化学会
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.
- リンク情報
- ID情報
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- DOI : 10.2477/jccj.2015-0067
- ISSN : 1347-1767
- CiNii Articles ID : 130005122723