Back to Search
Start Over
The Matrix Expression, Topological Index and Atomic Attribute of Molecular Topological Structure
- Source :
- Journal of Data Science. 1:361-389
- Publication Year :
- 2021
- Publisher :
- School of Statistics, Renmin University of China, 2021.
-
Abstract
- 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.
Details
- ISSN :
- 16838602 and 1680743X
- Volume :
- 1
- Database :
- OpenAIRE
- Journal :
- Journal of Data Science
- Accession number :
- edsair.doi...........e37693f52ef0b5731dce5d120ffddfd1