The Matrix Expression, Topological Index and Atomic Attribute of Molecular Topological Structure

Autor:	Qian-Nan Hu, Yi-Zeng Liang, Kai-Tai Yi-Zeng
Rok vydání:	2021
Předmět:	Quantitative structure–activity relationship Index (economics) Matrix expression Topological index Structure (category theory) Topology Variable (mathematics) Mathematics
Zdroj:	Journal of Data Science. 1:361-389
ISSN:	1683-8602 1680-743X
DOI:	10.6339/jds.2003.01(4).172
Popis:	The matrix expression, topological index and atomic attribute of molecular topological structure are reviewed. Nine ma- trices, twenty-six kinds of indices and eight methods dealing with weighted molecular graphs are summed up in three tables. Some shortcomings of the topological indices are discussed as: (1) the physical-chemical meaning of topological index is not explicit; (2) it is difficult to interpret the QSAR and QSPR models derived from the topological indices; and (3) topological index usually neglects the stereochemical information or the three-dimensional structure of the molecule. Three directions of topological index are focused on: (1) description of local information; (2) studies on inter-correlation of topological index; and (3) variable index.
Databáze:	OpenAIRE
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