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化学结构的计算机处理 (V)几类重要歧义化学结构的解决方案
Alternative TitleComputer handling of chemical structures (V) Solution of some important ambiguous structures
罗时玮; 姚建华
1999
Source Publication计算机与应用化学
ISSN1001-4160
Volume16Issue:3Pages:161-167
Abstract根据歧义结构的不同特点, 结合计算机结构处理的实际要求, 可将歧义结构分为互变异构、环交替键化合物、带离域电荷离子、配价键化合物、金属盐、有机氮盐及类似物、多肽、碳水化合物等不同类型, 分别采用转换录入、选择录入; 多重录入等方式解决结构歧义性问题。 本文介绍实际处理中的一些基本算法, 并举例说明。
Other AbstractAccording to the characteristics of ambiguous structures and the practical requirements of their computer handling, these structures could be divided into tautomers, ring compounds with altemating bonds.delocalized ionic compounds, coordination complexes, peptides, carbohydrates etc. The problems in computer handling of ambiguous structures can be solved by three methods, multiple-record, selection and transformation, respectively. The basic algorithms for handling ambiguous structures were presented with illustration examples.
Subject Area计算机化学与化学信息学
Department中国科学院上海有机化学研究所计算机化学与化学信息研究室
Language中文
Document Type期刊论文
Identifierhttp://ir.sioc.ac.cn/handle/331003/23712
Collection计算机化学与化学信息学研究室
Recommended Citation
GB/T 7714
罗时玮,姚建华. 化学结构的计算机处理 (V)几类重要歧义化学结构的解决方案[J]. 计算机与应用化学,1999,16(3):161-167.
APA 罗时玮,&姚建华.(1999).化学结构的计算机处理 (V)几类重要歧义化学结构的解决方案.计算机与应用化学,16(3),161-167.
MLA 罗时玮,et al."化学结构的计算机处理 (V)几类重要歧义化学结构的解决方案".计算机与应用化学 16.3(1999):161-167.
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