CAST/CNMRシステムにおけるCANOSTコードの高速生成法

小市 俊悟; 岩田 覚; 宇野 毅明; 越野 広雪; 佐藤 寛子

doi:10.11545/ciqs.2004.0.J02.0

27th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2004.0.J02.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

A fast Method for generating CANOST codes in CAST/CNMR system

*Shungo Koichi, Satoru Iwata, Takeaki Uno, Hiroyuki Koshino, Hiroko Satoh

Author information

Keywords: Graph, Algorithm, Coding Method, CANOST code, CAST/CNMR system

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J02

Details

Abstract

We have been developing a CAST/CNMR system for highly accurate prediction of NMR chemical shift values. In the CAST/CNMR system, a modified CANOST method is used for a planar structure coding. The calculation time for generating of the modified CANOST codes is sufficiently reduced with application of algorithms in graph theory, e.g., breadth fast search. This approach provides the fast generation of canonical coding. The implementation of the fast algorithms advances the practical use of the CAST/CNMR system.

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