分子中芳香性自动识别算法  

The Algorithm on Automated Aromaticity Perception of Molecules

作　　者：郝军峰[1] 许禄[1] 

机构地区：[1]中国科学院长春应用化学研究所,长春130022

出　　处：《高等学校化学学报》2002年第4期559-563,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:29875029)资助.

摘　　要：以图论为基础,从化合物的二维连接表出发,在环识别算法的约束下,对分子中的节点进行判断．结果表明,该算法能够识别大多数化合物中的芳香性．作为约束条件,把芳香性的识别算法应用于ＥＳＥＳＯＣ系统中结构的穷举生成,得到了较好的结果．It is important to detect the aromaticity of structures during the process of structure elucidationand output. In this paper, an alogrithm was proposed to detect the aromaticity of structures by the use ofalgorithm on ring identification. The results show that it could be used to identify most of the aromaticstructure. It have been used as constraints of Expert System on Elucidation Structure of Organic Com-pounds(ESESOC) and a good result has been achieved.

关 键 词：芳香性 休克尔规则 基元环集合 自动识别算法 环识别算法 图论 

分 类 号：O625[理学—有机化学]