摘要
本文提出了一种用确定化学结构检索族性化学结构的方法。利用SMILES线性编码对环原子的识别能力首先将一个确定化学结构拆分成两部分:Ring和Fragment,然后根据Ring和Fragment族性属性描述分别族性化,最后将族性化表示的结构片断重新组装成一个族性化学结构。
The strategies presented in this paper provide a new way of representing and retrieving generic chemical structures by means of specific chemical structures. First, a specific chemical structure is split into two types of partial structures named Ring and Fragment on the basis of SMILES linear notations, then the Ring and Fragment are integrated into a generic chemical structure after being represented by generic groups.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第10期854-856,共3页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(30271547)
