| QH-WLN新型物质结构编码及解码的研究 |
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| 引用本文： | 曲德林,傅豹,孙登文,赵奎元,苏健民.QH-WLN新型物质结构编码及解码的研究[J].清华大学学报(自然科学版),1987(6). |
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| 作者姓名： | 曲德林 傅豹 孙登文 赵奎元 苏健民 |
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| 作者单位： | 化学工程系
(曲德林，傅豹，孙登文，赵奎元)，化学工程系(苏健民) |
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| 摘 要： | ＱＨ－ＷＬＮ新型编码法是在目前国际上最通用的编码法－ＷＬＮ编码法的基础上开发的，对ＷＬＮ编码法作了重大的改进和简化．使之更方便用户，便于计算机处理．是值得推广的新型编码体系。已开发出的解码软件成功地实现了结构代码向联结矩阵的转化，从而为基团贡献法组合相应的基团奠定了基础。本文开发的解码应用软件，能够自动地将化学物质按规则拆成若干基团，然后用相应的基因贡献法公式进行物性估算，并能计算在基本物性数据库中所没有的物质的相应物性。此法和计算机的绘图功能相结合，还可以显示出物质的分子结构图象，在物质结构及计算机辅助分子设计等研究领域有良好的应用前景。
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| 关 键 词： | 编码 解码 结构 代码 联结矩阵 基团贡献 |
QH-WLN New Coding and Decoding Method for Structure of Chemical Compounds |
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| Qu Delin, Fu Bao, Sun Dengwen, Zhao Kuiyuan, Su Jianmin.QH-WLN New Coding and Decoding Method for Structure of Chemical Compounds[J].Journal of Tsinghua University(Science and Technology),1987(6). |
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| Authors: | Qu Delin Fu Bao Sun Dengwen Zhao Kuiyuan Su Jianmin |
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| Institution: | Deportment of Chemical Engineering |
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| Abstract: | The QH-WLN method presented is developed on the basis of the most popular WLN coding method, but significant modification and simplification were made to make it more convienient to use and easy to dispose to computer. A decoding software system is also developed, which can be used to convert the structure code concerned into connection matrix method. The decoding software developed in this paper can take chemical substances apart into some function groups automatically. With group contribution method, it is possible to estimate the physical and chemical properties of certain substances which may be not available in the basic physical and chemical properties database. |
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| Keywords: | coding decoding structure notation connection matrix group contribution |
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