Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (10): 1446.

• Articles • Previous Articles     Next Articles

Studies on Expert System for the Elucidation of the Structures of Organic Compounds─Computer Perception of Topological Symmetry

HU Chang-Yu, XU Lu   

  1. Applied Spectroscopy Laboratory, Changchun Institute of Applied Chemistry, Academia Sinica, Changchun, 130022
  • Received:1993-10-29 Revised:1994-03-29 Online:1994-10-24 Published:1994-10-24

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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