【摘要】 针对目前定量构效关系研究中应用较多的分子连接性指数(MCI)进行了研究。为提高MCI计算的效果及实用性,对MCI的计算方法进行了详尽的分析,并完成MCI计算软件的编写、调试工作,实现了不同结构分子的计算机识别及MCI计算通用化。此外,通过建立点价距离矩阵,简化了传统MCI的计算方法,使MCI的计算具有效率高、不易出错等优点,便于MCI计算程序化。更多还原

【Abstract】 This paper studies on molecular connectivity index(MCI)which is often applied in the research of quantitative structure-activity relationships(QSAR).To improve the calculat-ing efficiency and the practicability of MCI,a detailed analysis of MCI algorithm is made and the software for MCI calculating is compiled and debugged.In the meanwhile,the computer identification for various molecular and the calculation commonization of MCI are realized.Besides,by establishing vertex degree distance matrix,the traditional algorithm for MCI is simplified and the calculating efficiency,veracity,and program attainability for MCi are im-proved.更多还原