Reaction and chemical distances and reaction graphs
Reaction and chemical distances and reaction graphs
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反应和化学距离以及反应图
DOI：
10.1007/bf01113330
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
V. Baláž
中科院分区：
文献类型：
--
作者：
V. Kvasnicka;Jiri Pospíchal;V. Baláž
摘要分子图G和G'之间的距离等于所谓距离图中连接这些分子图的最小路径的长度。距离图的顶点是取自同一异构体图族的分子图，并且如果存在将一个分子图转化为另一个的原型反应图，则两个分子图是相邻的。或者，可以通过应用公共超级图的概念来确定距离。特别是，研究了异构体分子图之间的反应和化学距离。这些距离使我们能够简单地结合机械有机化学中经常使用的最小结构变化原理。
SummaryThe distance between molecular graphsG andG′ is equal to the length of a minimum path connecting these molecular graphs in the so-called graphs of distances. The graph of distances has vertices which are molecular graphs taken from the same family of isomeric graphs, and two molecular graphs are adjacent if there exists a prototype reaction graph which transforms one into the other. Distances may alternatively be determined by applying the concept of common supergraphs. In particular, the reaction and chemical distances between isomeric molecular graphs are studied. These distances allow us to simply incorporate the principle of minimum structural change, often used in mechanistic organic chemistry.