Molecular MetaGraph and Molecular Iterated MetaGraph in Chemistryand BioChemistry
Keywords:
MetaGraph, Iterated MetaGraph, Molecular MetaGraph, Molecular Iterated MetaGraphAbstract
Graph theory investigates mathematical structures consisting of vertices and edges, providing a foundation for modeling relationships and connectivity. A MetaGraph is a higher-level graph in which the vertices are themselves graphs, with edges representing specified relations among these graphs. An Iterated MetaGraph extends this concept recursively: its vertices are MetaGraphs, thereby forming a hierarchy of graph-of-graphs structures across multiple levels. In this paper, we introduce two new extensions, the Molecular MetaGraph and the Molecular Iterated MetaGraph, which generalize the concept of molecular graphs through the frameworks of MetaGraphs and Iterated MetaGraphs. Furthermore, we provide illustrative applications of these models in biochemistry. These applications demonstrate how an iterative, meta-level perspective can be applied to molecular graphs, offering new insights into biochemical structures and processes.
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Data Availability Statement
This paper is theoretical and did not generate or analyze any empirical data. We welcome future studies that apply and test these concepts in practical settings.
