On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices

Author:

Alsaadi Fawaz E.1,Bokhary Syed Ahtsham Ul Haq2,Shah Aqsa2,Ali Usman2,Cao Jinde3,Alassafi Madini Obad1,Rehman Masood Ur4,Rahman Jamshaid Ul5

Affiliation:

1. Department of Information Technology, Faculty of Computing and Information Technology , King Abdulaziz University , Jeddah , Saudi Arabia

2. Centre of Advanced Studies in Pure and applied Mathematics , Bahauddin Zakariya University , Multan , Pakistan

3. School of Mathematics , Southeast University , Nanjing , China

4. Department of Mathematics , Abbottabad University of Science and Technology , Abbottabad , , Pakistan

5. School of Mathematical Science , University of Science and Technology of China , Hefei , Anhui , P.R. China

Abstract

Abstract The main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC 4 (fourth version of ABC), GA (geometric arithmetic) and GA 5 (fifth version of GA) indices of some networks sheet. These networks include: octonano window sheet; equilateral triangular tetra sheet; rectangular sheet; and rectangular tetra sheet networks.

Publisher

Walter de Gruyter GmbH

Subject

Artificial Intelligence,Computer Vision and Pattern Recognition,Hardware and Architecture,Modelling and Simulation,Information Systems

Reference24 articles.

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2. [2] M. Bac̆a, J. Horva′thova′, M. Mokris̆ova′, A. Suha′nyiovă, On topological indices of fullerenes, Appl. Math. Comput. 251(2015), 154 – 161.

3. [3] A. Q. Baig, M. Imran, H. Ali, Computing Omega, Sadhana and PI polynomials of benzoid carbon nanotubes, Optoelectron. Adv. Mater. Rapid Communin. 9(2015), 248 – 255.

4. [4] A. Q. Baig, M. Imran, H. Ali, On Topological Indices of Poly Oxide, Poly Silicate, DOX and DSL Networks, Canad. J. Chem. Accepted, in press.

5. [5] M. Deza, P. W. Fowler, A. Rassat, K. M. Rogers, Fullerenes as tiling of surfaces, J. Chem. Inf. Comput. Sci. 40(2000), P550 – 558.

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