药物化学专利中族性结构的数字编码研究  

A new method of representing and storage generic chemical structure with digital encoding rules

作　　者：徐亮[1] 程文堂[1] 

机构地区：[1]大连理工大学化工学院,辽宁大连116023

出　　处：《计算机与应用化学》2004年第5期681-684,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(30271547)

摘　　要：在利用SMILES 线性编码首先将化学结构拆分成Ring 和Fragment 然后根据各自的属性分别族性化表示的基础上,不考虑结构的具体连接关系,对Ring 和Fragment 按照预定义的优先次序进行数字编码,以数字编码描述的族性结构还可以进一步族性化处理得到二级数字编码,编码过程由程序自动完成,使得提问结构式和数据库存储的专利结构的数字编码保持一致,可应用于由确定结构检索族性结构的系统之中。The concepts and strategies of Digital Encoding(DE)rules presented in this paper is a new way of representing and storagegeneric chemical structures.The process of encoding has two levels.The first one is on the basis of attributes of Ring and Fragment de-scribed by digital bit-string and the second one is on the basis of the first one,which describes Ring so generic that even not considerswhich Fragment is connected with it.The results of DE can be used to set up corresponding database of generic chemical structures.

关 键 词：SMILES线性编码 数字编码 确定结构 族性结构 

分 类 号：R914[医药卫生—药物化学] T-18[医药卫生—药学]