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

    KOICHI Shungo , KOSHINO Hiroyuki , SATOH Hiroko

    … 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. … The method has been implemented to CAST/CNMR, a system for NMR-based structure/chemical shift prediction. …

    Journal of Computer Chemistry, Japan 14(6), 193-195, 2016


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