Complexity of molecules
Complexity of molecules
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DOI：
10.1021/ci9901183
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发表时间：
2000-07-01
期刊：
影响因子：
--
通讯作者：
Tolic, IM
中科院分区：
文献类型：
--
作者：
Nikolic, S;Trinajstic, N;Tolic, IM
简要回顾了目前使用的几种分子复杂性的测量方法，例如Bertz和Randic的方法或基于生成树数的方法。我们还提出了顶点权重之和、边权重之和及其变体作为复杂性的度量，这与顶点权重和边权重的数值分类有关。考虑的顶点权重是顶点度数的平方，边权重是构成边的顶点度数的乘积。对所选分子图的复杂性度量进行了比较。所有考虑的指数都随着大小和旋回性的增加而增加，其中大多数随着分枝的增加而增加。然而，它们在对称性的影响方面有所不同。
Several currently used measures of the complexity of molecules, such as, for example, those by Bertz and Randic or those based on the number of spanning trees, are briefly reviewed. We also proposed as complexity measures the sum of vertex-weights and the sum of edge-weights and their variants related to partition of vertex-weights and edge-weights into classes by their numerical values. The vertex-weights considered are the squares of the vertex-degrees, and the edge-weights are products of vertex-degrees making up the edges. Comparison is made between considered complexity measures for selected molecular graphs. All considered indices increase with increasing size and cyclicity and most with increasing branching. However, they differ regarding the influence of symmetry.