【摘要】 从QSAR/QSPR的角度,介绍了化学标识语言(Chemical Markup Language,CML)及其研究过程中的应用。通过对 JUM-BO 生成的 CML 代码分析,从中提取出用于拓扑指数计算的有效信息,利用基于直观队列命名法(Heuristic Queue Notation,HQN)系统和 Visual Basic 语言设计的拓扑指数计算软件 ChemCal,方便地得到用于描述分子结构信息的矩阵,并计算出相关的拓扑指数,以便进一步研究 QSAR/QSPR。此外,还介绍了 CML 的优点和国内外对 CML 的研究现状。更多还原

【Abstract】 The Chemical Markup Language(CML)is applied in the QSAR/QSPR research.According to the analysis of the CML codesgotten from JUMBO,we could extract a lot of useful information for the topological indices calculation.Based on the HQN system,Vis-ual Basic language is used to construct the software named ChemCal.Then,the matrices and topological indices of the molecular struc-ture are computed conveniently for further QSAR/QSPR studies.Some advantages of the CML and the current research situation aboutthe CML are discussed.更多还原