【摘要】 用MATLAB语言开发设计拓扑指数计算软件,软件包括8个菜单,即分子结构文件载入、拓扑指数计算、数据载人、数据预处理、统计分析、系统菜单、帮助菜单和退出系统。不仅能计算多类重要的拓扑指数,还能统计分析和预报计算结果。具有操作简便、界面友好、功能完善等特点。软件适合从事化学信息学、QSAR/QSPR的工作者使用。更多还原

【Abstract】 A calculation software of topological index was designed and developed by Maflab for application.There are eight menus in the software,including input of molecular structure file,calculation of topological index,data input,data preprocessing,statistic anal- ysis,system menu,help menu and quit system.The software not only provides the calculation of some important and classical topologi- cal indices,but also includes analysis of statistics and prediction.It offers good user’s interface,handy operation and nice function. This software is designed for the researchers who are engaged in chemoinformation,QSAR/QSPR and so on.更多还原