Research on Calculation of Molecular Connectivity Index

Abstract:

Compared to other topological indices, molecular connectivity index has good structural selectivity and correlation.According to the molecule’s 2D and 3D topology file, we conducted research on the mol2 format file to consider how to convert the ASCII file into the adjacency matrix. Based on the adjacency matrix, we analyzed the relevant algorithm to calculate the molecules’ molecular connectivity index through adjacency matrix. As a molecular descriptor, the molecular connectivity index can be used in QSAR.

• Periodical: Applied Mechanics and Materials (Volumes 303-306)
• Pages: 2671-2674
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.303-306.2671
• Online since: February 2013
• Authors: Wei Ye Tao, Lai You Wang, Guo Quan Huang, Hua Ying Zhou, Man Luo
• Keywords: Bioinformatics, Molecular Connectivity Index, QSAR

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