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The development and integration of computer technology provides a new perspective for the research of pharmaceutical science and nanotechnology. The purposeful synthesis of new drugs by artificial intelligence is of great significance to the research of new chemical molecules. In the study of chemical graph theory, it has always been the focus of scholars to search for certain kinds of chemical molecules with special properties. The molecular graph represents the molecular structure of a compound. Topological index is an important parameter of chemical molecules, which can reflect the physical, chemical and pharmaceutical properties of molecules. In this paper, the tree graph corresponding to the chemical molecular graph is studied. The extreme value problem of the topological index of the tree graph is combined with the computer theory, and the computer algorithm is used to search the maximum and minimum graph corresponding to the harmonic index of the molecular graph.

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Topological Indicators of Trees and Search Algorithms for Extreme Value Graphs

  • 会议论文

  • 发表日期：

    2025年

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  • Tingting Zhang,
  • Yi Chen,
  • Haiyan Wu

摘要

The development and integration of computer technology provides a new perspective for the research of pharmaceutical science and nanotechnology. The purposeful synthesis of new drugs by artificial intelligence is of great significance to the research of new chemical molecules. In the study of chemical graph theory, it has always been the focus of scholars to search for certain kinds of chemical molecules with special properties. The molecular graph represents the molecular structure of a compound. Topological index is an important parameter of chemical molecules, which can reflect the physical, chemical and pharmaceutical properties of molecules. In this paper, the tree graph corresponding to the chemical molecular graph is studied. The extreme value problem of the topological index of the tree graph is combined with the computer theory, and the computer algorithm is used to search the maximum and minimum graph corresponding to the harmonic index of the molecular graph.