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QSPR Analysis of Topological Indices for Nonane and Decane: An Approach to New Open Neighborhood‐Edge‐Degree

Author

Listed:
  • Gayathri Anbarasan
  • Narasimhan D.
  • Xiujun Zhang

Abstract

Topological indices are indispensable tools in cheminformatics, and they provide succinct representations of molecular structure for property estimation. In chemical graph theory, various topological indices were introduced depending on degree and neighborhood‐degree. Here, new open neighborhood‐edge‐degree‐based topological indices are introduced, and for these indices, the mean isomer degeneracy and sensitivity have been calculated. The modified ONE1(G) (i.e., ONE2), ONE3, ONE5, ONE6, and ONE7 have good responses in mean isomer degeneracy (because it decides the isomer discriminating power) and sensitivity. The proposed indices are used to generate and analyze a regression model that predicts the physicochemical characteristics of the isomers. Furthermore, exact formulas for graph families have been computed.

Suggested Citation

  • Gayathri Anbarasan & Narasimhan D. & Xiujun Zhang, 2025. "QSPR Analysis of Topological Indices for Nonane and Decane: An Approach to New Open Neighborhood‐Edge‐Degree," Journal of Mathematics, John Wiley & Sons, vol. 2025(1).
    • Handle: RePEc:wly:jjmath:v:2025:y:2025:i:1:n:9300802
    DOI: 10.1155/jom/9300802
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    1. Vishu Kumar M. & Siva Kumar Pathuri & Rekkala Shruthi & Indira A. K. & Umair Khan & Shivani Sanjay Bishnani & Taseer Muhammad & Anjali Verma & Ljubisa Kocinac, 2024. "Numerical and Graphical Analysis of the Revan Topological Indices for Double Graph and Strong Double Graph of Alkanes," Journal of Mathematics, Hindawi, vol. 2024, pages 1-8, September.
    2. Kinkar Chandra Das, 2025. "On the Exponential Atom-Bond Connectivity Index of Graphs," Mathematics, MDPI, vol. 13(2), pages 1-19, January.
    3. Sourav Mondal & Nilanjan De & Anita Pal, 2019. "On Some New Neighborhood Degree-Based Indices for Some Oxide and Silicate Networks," J, MDPI, vol. 2(3), pages 1-26, August.
    4. Xiaolong Shi & Saeed Kosari & Masoud Ghods & Negar Kheirkhahan, 2025. "Innovative approaches in QSPR modelling using topological indices for the development of cancer treatments," PLOS ONE, Public Library of Science, vol. 20(2), pages 1-19, February.
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