Calculation of topological indices from molecular structures and applications

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EarlyView Article

  • Published: Aug 23, 2017
  • Author: Qingyou Zhang, Kaixia Xiao, Mengyao Chen, Lu Xu
  • Journal: Journal of Chemometrics


This mini review presents a brief description of the research efforts for new topological indices of organic molecular structures undertaken in the authors' laboratory at Changchun Institute of Applied Chemistry, Chinese Academy of Sciences. They were used for the processing of chemical information, as highly selective topological indices for uniqueness determination, as highly selective atomic chiral indices for chiral center recognition, in the exhaustive generation of isomers, in a stereo code for the exhaustive generation of stereoisomers, in the prediction of C‐13 nuclear magnetic resonance spectra, and in studies on rare earth extractions. The topological indices Ami, 3D descriptors, and chiral descriptors are described, as well as their applications in quantitative structure activity/property relationship studies.

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