确定化学结构的索引码构造

Generation of Index-code for Specified Chemical Structure Searching

我们总结了描述确定化学结构的6种属性,并以此设计了一种索引码,用于确定结构的筛选和检索。这种索引码对应于每种属性,形成不同的检索限制条件,可单独使用,也可联合使用,得到一个确定结构候选集,这个集合保证了后继精确匹配所要求的时间、效率和准确性。完成了通过索引码进行检索的单机版和网络版的编程工作并进行了测试。

We designed one kind structure-index-code based on a specified chemical structure's six properties, for chemical structure filtering and searching. The index-code should represent the particularity of one structure. Corresponding to different properties, the index-code can be set to different searching limits, which are allowed to be used separately or combined. After filtering by index - code, we get a set of result structures, and the result set is small, correct and effective enough for the succedent exact Atom-to-Atom matching.