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J02

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

○Shungo Koichi（Graduate School of Information Science and Technology, The University of Tokyo），Satoru Iwata（Graduate School of Information Science and Technology, The University of Tokyo），Takeaki Uno（National Institute of Informatics），Hiroyuki Koshino（Riken），Hiroko Satoh（National Institute of Informatics）

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.