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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。
The EAID index is a highly selective topological index with broad application prospects, such as compound structure search in databases, but the index can not distinguish between certain molecules that contain two non-hydrogen atoms. In order to overcome this weakness, EAID index is improved in this paper. The tested EAID index has successfully solved the aforementioned problems. Further two large data sets were used to verify the discriminatory power of the improved EAID index: 1) all isomers of saturated noncyclic alkanes consisting of 1 to 22 carbon atoms, totaling 3,807,434 molecules; 2) Non-hydrogen atom compounds, including all isomers of C8, C7N, C7O and C6NO, were 416,249 molecules in total. The original EAID index and the improved EAID index did not degenerate in either of the two data sets. These results show that the improved EAID index and the original EAID index have a similar ability to distinguish.