EAID指数改进及其区分能力评价  

Modification of EAID Index and the assessment of its discriminating ability

作　　者：武诚诚 郑方方[1] 赵谈封 索静洁 张庆友[1] 许禄[2] 

机构地区：[1]河南大学环境与分析科学研究所,河南开封475004 [2]中国科学院长春应用化学研究所,吉林长春130022

出　　处：《计算机与应用化学》2015年第8期1007-1010,共4页Computers and Applied Chemistry

基　　金：河南省国际科技合作计划项目(114300510009)

摘　　要：EAID指数是一个高选择性的拓扑指数,具有广泛的应用前景,例如数据库中的化合物结构检索,但是该指数不能区分某些含2个非氢原子的分子。为了克服此弱点,在本文中改进了EAID指数。经检验,改进的EAID指数成功地解决了前述问题。进一步采用了2个大数据集验证改进的EAID指数的区分能力:1)由1-22个碳原子组成的饱和非环烷烃的所有同分异构体,共3,807,434个分子;2)含8个非氢原子的化合物,包括C8,C7N,C7O和C6NO的所有同分异构体,共416,249个分子。原EAID指数和改进的EAID指数在这2个数据集中均未发生简并。这些结果说明改进的EAID指数与原EAID指数具备相似的区分能力。EAID index is a highly discriminating topological index, which is promising in varies of applications, such as the retrieving of structures in the database, but the index can＇t distinguish some molecules composed of two non-hydrogen atoms. In order to overcome this shortcoming, EAID index was modified in this paper. By examination, the modified EAID index successfully solved the above problem. Furthermore, two large data sets were used to examine the discriminating ability of the modified EAID index： 1） all the isomers of the saturate aeyclic alkanes with 1-22 carbon atoms, including 3,807,434 isomers; 2） the 416,249 compounds composed of 8 non-hydrogen atoms, including all the isomers of C8,C7N, C70 and C6NO. For both of original EAID index and modified EAID index, no degeneracy occurred in the two data sets. These results indicate that the modified EAID possesses similar discriminating ability with the original index.

关 键 词：EAID指数 区分能力 饱和非环烷烃 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]