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On a Conjecture on Wiener Indices in Combinatorial Chemistry

机译:关于组合化学中的维纳指数的猜想

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Drugs and other chemical compounds are often modeled as polygonal shapes called the molecular graph, which can be a path, a tree, or in general any graph. An indicator defined over this molecular graph, the Wiener index, has been shown to be strongly correlated to various chemical properties of the compound. The Wiener index conjecture for trees states that for any integer n (except for a finite set), one can find a tree with Wiener index n. In this paper, we present progress towards proving this conjecture by presenting a 4-parameter family of trees that we show experimentally to affirm the Wiener index conjecture for very large values of n. Given an integer n, we also present efficient algorithms for finding the tree whose Wiener index is n.
机译:药物和其他化学化合物通常被建模为称为分子图的多边形形状,这可以是路径,树或一般任何曲线图。已经显示出在该分子图中定义的指示器,维纳指数与化合物的各种化学性质强烈相关。 Wiener索引猜想树的指出,对于任何整数n(用于有限集除外),可以找到带有维纳索引n的树。在本文中,我们通过提出一个4参数家族的树木来证明这一猜想的进展,我们在通过实验展示了肯定的维纳指数猜想,以肯定是非常大的n。给定一个整数n,我们还提供了高效的算法来查找维纳索引是n的树。

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