| 拓扑指数计算软件的开发与设计 |
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| 引用本文： | 向铮,卫涛,梁逸曾,胡黔楠. 拓扑指数计算软件的开发与设计[J]. 计算机与应用化学, 2007, 24(7): 956-958 |
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| 作者姓名： | 向铮 卫涛 梁逸曾 胡黔楠 |
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| 作者单位： | 温州医学院药学院,浙江,温州,325035;中南大学化学化工学院中药现代化研究所,湖南,长沙,410083 |
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| 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。
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| 关 键 词： | 拓扑指数软件 MATLAB 统计分析 |
| 文章编号： | 1001-4160（2007）07-956-958 |
| 修稿时间： | 2007-05-082007-06-18 |
Design of a calculation software of topological index by Matlab for application |
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| Xiang Zheng,Wei Tao,Liang Yizeng,Hu Qiannan. Design of a calculation software of topological index by Matlab for application[J]. Computers and Applied Chemistry, 2007, 24(7): 956-958 |
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| Authors: | Xiang Zheng Wei Tao Liang Yizeng Hu Qiannan |
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| Affiliation: | 1. School of Pharmaceutical Science, Wenzhou Medical College, Wenzhou, 325035, Zhejiang, China; 2. Research Center of Modernization of Chinese Herbal Medicines, College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, Hunan, China |
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| 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. |
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| Keywords: | Calculation software of topological index Matlab Statistic analysis |
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