Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (10): 1446.
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HU Chang-Yu, XU Lu
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Abstract: Anode library containing various kinds of nodes is built, and the index number of the library is used to discriminate the different types of non-hydrogen atoms.Two new matrices, node matrix(N)and bond matrix(B), are devised, and a new graph invariant, the weight of the node, is suggested to characterize topological equivalence classes of the nodes(non-hydrogen atoms)in molecular graphs or partial structures.
Key words: Structure elucidation, Expert system, Topological symmetry
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HU Chang-Yu, XU Lu. Studies on Expert System for the Elucidation of the Structures of Organic Compounds─Computer Perception of Topological Symmetry[J]. Chem. J. Chinese Universities, 1994, 15(10): 1446.
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http://www.cjcu.jlu.edu.cn/EN/Y1994/V15/I10/1446