Calculation of topological indices from molecular structures and applications

Skip to Navigation

EarlyView Article

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

Abstract

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.

Social Links

Share This Links

Bookmark and Share

Microsites

Suppliers Selection
Societies Selection

Banner Ad

Click here to see
all job opportunities

Most Viewed

Copyright Information

Interested in separation science? Visit our sister site separationsNOW.com

Copyright © 2017 John Wiley & Sons, Inc. All Rights Reserved