Jul 2026· Advances and Applications in Discrete Mathematics· Vol 43, pp. 813-824· 0 citations
Abstract
Chemical graph theory supplies a compact mathematical representation of molecular structure by treating atoms as vertices and chemical bonds as edges. In this paper, several classical and contemporary topological indices are organized into a unified framework for molecular graphs, with emphasis on their use as interpretable descriptors in quantitative structure-property relationship (QSPR) modelling. Degree-based, distance-based and mixed descriptors are reviewed, exact expressions are derived for path, cycle and star molecular graph families, and a reproducible descriptor-to-property modelling protocol is formulated. The results show how the Wiener, Zagreb, Randić, atom-bond connectivity and geometric-arithmetic indices encode size, branching and local bond-environment effects. These descriptors provide a mathematically transparent basis for preliminary structure-property screening, provided that statistical validation and chemical interpretability are both maintained.
Topological indices are numerical descriptors used in chemical graph theory to characterize the size, branching and connectivity of molecular structures. These descriptors are significantly correlated with a range of physicochemical characteristics and biological activities of a molecular compound. Recently, the M-poly...
Shibsankar Das, Shahzadi Nargis· Scientific Annals of Compute...· 0 citations
This study presents a graph-theoretical and descriptive structure–property analysis of the linear \(\alpha\)-linked oligothiophenesbithiophene, terthiophene, quaterthiophene, sexithiophene, and octithiophene. From the common edge partition of theirhydrogen-suppressed molecular graphs, explicit closed forms are derived...
M. Alsharafi, Y. Zeren, Abdu Qaid Alameri· Asian Journal of Research an...· 0 citations
Novel physics-inspired molecular fingerprints are introduced based on principles from spectral graph theory, which represent molecules as a complete graph in 3D space, with edge weights encoding heuristic physical interactions and revealing the utility of this molecular representation in machine learning and cheminform...
Jacob W. Toney, Ayleen Y. Farnood, S. Darouich et al.· 0 citations
Topological descriptors based on Revan vertex degrees provide an effective framework for analyzing the structural characteristics of complex graphs. This work investigates Revan degree-based topological indices for generalized thorn cog graphs, including the first and second Revan indices, the Atom-Bond Connectivity Re...
K. Saranya, S. Manimekalai· The Nepali Mathematical Scie...· 0 citations
This paper presents a new graph family called Double Star Double Fanbell (BSDF) which consists of double star graph with each pendant vertex added with a double fan graph, which provides a proper model for the highly branched organic compounds, dendrimer, hyperbranched polymers, and functional nanomaterials.
Babysuganya K, Maheswari M, N. A et al.· Adolescência e Saúde· 0 citations
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