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<p>Topological indices are invariants derived from graphs, and computing these measures for chemical frameworks is found to have a great impact on quantitative structure-activity/property relationships (QSAPR) analysis by providing insights into the structural properties of chemical frameworks. However, calculating and validating these indices for large chemical systems poses computational challenges. To address this, we have developed ChemGraphX, an open-source web tool that efficiently computes various distance and degree-based topological indices, along with entropy measures. ChemGraphX accepts diverse input formats, including&#xa0;.pdb,&#xa0;.mol, adjacency lists, and adjacency matrices, making it versatile for both chemical and graph-theoretical applications. This article presents a brief description of ChemGraphX, a comparative analysis with existing tools, and discussed the capability and validation of ChemGraphX in computational and graph theoretical chemistry.</p>

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ChemGraphX: an open-source web tool for computing topological indices and entropy measures

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年2月11日

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  • Kavin Jacob,
  • Joseph Clement,
  • Micheal Arockiaraj,
  • Aditya Jindal

摘要

Topological indices are invariants derived from graphs, and computing these measures for chemical frameworks is found to have a great impact on quantitative structure-activity/property relationships (QSAPR) analysis by providing insights into the structural properties of chemical frameworks. However, calculating and validating these indices for large chemical systems poses computational challenges. To address this, we have developed ChemGraphX, an open-source web tool that efficiently computes various distance and degree-based topological indices, along with entropy measures. ChemGraphX accepts diverse input formats, including .pdb, .mol, adjacency lists, and adjacency matrices, making it versatile for both chemical and graph-theoretical applications. This article presents a brief description of ChemGraphX, a comparative analysis with existing tools, and discussed the capability and validation of ChemGraphX in computational and graph theoretical chemistry.