| 分子模型自动生成的知识库方法 |
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| 引用本文： | 吴霆,艾竹茗.分子模型自动生成的知识库方法[J].东南大学学报(自然科学版),1998,28(2):46-50. |
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| 作者姓名： | 吴霆 艾竹茗 |
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| 作者单位： | 东南大学国家教委分子与生物分子电子学开放实验室 |
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| 摘 要： | 分子结构知识库是基于知识库的分子模型自动生成算法的关键部分。知识库中的知识单元为单个原子的几何构型数据，其中包含原子所处化学环境的信息。生成结构时通过在知识库中进行相似性搜索，确定所采用的知识项，用这种方法生成的分子模型质量已接近于国外的商品化软件。
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| 关 键 词： | 分子模型 知识库 分子结构 分子设计 |
Knowledge Base Method in Automatic Generation of Molecular Model |
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| Wu Ting,Ai Zhuming.Knowledge Base Method in Automatic Generation of Molecular Model[J].Journal of Southeast University(Natural Science Edition),1998,28(2):46-50. |
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| Authors: | Wu Ting Ai Zhuming |
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| Abstract: | The molecular structure knowledge base is a key part for knowledge based automatic generation of molecular model. The unit in the knowledge base is the geometrical structural data of a single atom whose chemical environment information is also included. Similarity search is used to determine which knowledge unit should be adopted during structure generation. The quality of the molecular model generated by this method is comparable with that of the commercial software. |
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| Keywords: | D connection table molecular model automatic generation knowledge base method cambridge structure database |
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