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本文提出了一种用于有机分子相似度的最大相似邻接关系判别法,该方法相当于按各种方式把两个分子结构重合在一起,找出完全重合部分的比例。利用色图概念建立了此判别法的计算机算法。作为应用,作者计算了一些氯代乙酰苯氨类除草剂化合物的相似关系。
In this paper, we propose a discriminant method of maximum similarity adjacency for similarity of organic molecules. This method is equivalent to coinciding two molecular structures in various ways to find out the proportion of completely overlapping parts. The computer algorithm of this discriminant method is established by using the concept of color chart. As an application, the authors calculated the similarity of some chloroacetanilide herbicidal compounds.