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有机化学结构信息的计算机高效表达:化合物骨架的处理与编码
引用本文:费文,石乐明.有机化学结构信息的计算机高效表达:化合物骨架的处理与编码[J].湖南大学学报(自然科学版),1995,22(6):46-52.
作者姓名:费文  石乐明
作者单位:湖南大学化学化工系,中科院化冶院,日本东北大学化学系
基金项目:国家教委、机械部、中科院及校基金
摘    要:描述了一种能简便而准确地表达有机结构信息的线民生标记处理方法,在高效处理官能团的表达与识别的基础上,进一步研究了化合物骨架的编码与表达,并给出数十种基本骨架的编码。该编码系统具有便于输出输入操作、环境紧凑明Liao、存贮空间节省,代码直观易辨且完全只取决于结构信息的拓扑性质。

关 键 词:结构信息处理  分子骨架  有机化学  计算机  化合物

Effective Processing of Structuranl Information for Organic Compounds Using Computer---Expression and Recognition of Molecular Skeletons
Fei Wen Liang Benxi Shi Leming,An Delei Li Zhiliang.Effective Processing of Structuranl Information for Organic Compounds Using Computer---Expression and Recognition of Molecular Skeletons[J].Journal of Hunan University(Naturnal Science),1995,22(6):46-52.
Authors:Fei Wen Liang Benxi Shi Leming  An Delei Li Zhiliang
Abstract:A nove linear riotation cotling method was developed for simply and accu-rately expressing structural information of organic chemistry.Based on our previouswork for processing the functional groups,this part focused on the effective expressionand powerful recognition of the molecular skeletons. Sixty skeleton codes were shownand the related discussion on the cotling method were made as well.The proposed cod-ing system is convenient for Input/Output operation and easy to understand,savesmemory and is demanded only on the topological property of structural information.
Keywords:computer organic chemistry  processing of structural information  ex-pression and recognition of molecular skeletons  code  linear chemical notation  
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