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A new topological index for the Changchun Institute of Applied Chemistry 13C NMR information system

✍ Scribed by Chang-Yu Hu; Lu Xu

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 517 KB
Volume: 318
Category: Article
ISSN: 0003-2670
DOI: 10.1016/0003-2670(95)00359-2

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✦ Synopsis

A method to assign a single number representation for each atom (node) in a molecular graph, Atomic IDentification (AID) number, is proposed based on the counts of weighted paths terminated on that atom. Then, a new topological index, Molecular IDentification (MID) number, is developed from AID. The MID is tested systematically, over half a million of structures are examined, and MID shows high discrimination for various structural isomers. Thus it can be used for documentation in the Changchun lnstitute of Chemistry 13C NMR information system.

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