摘要
工程化学数据库(ECDB)中,分子结构信息的存储、子结构检索和图形显示查询结果是实现结构数据库功能的基础。本文就研究这三问题,在数据存储方面设计了按MOL文件结构的特殊存储方法,压缩大量存储;在子结构检索方面,改进VF2算法的效率;开发图形显示模块,设计子结构检索平台。
The storage, substructure-searching, and the molecular structure drawing are the basic functions for the Engineering Chemical Database（ECDB）. In this paper, the three problems are discussed. First, a special storage method for MOL format was presented,which compressed large amount of storage. Second, we carried through some analysis on the efficiency of the VF2 algorithm, as well as some improvement. Third, a module of molecular structure drawing was developed; while a sub-structure matching system was designed and actualized.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第9期1152-1158,共7页
Computers and Applied Chemistry
基金
中国科学院科学数据库及其信息系统(INF105-SDB-1-01)的支持。
