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学科主题: 计算机化学与化学信息学
题名: 目标化合物析分系统中的重要算法
其他题名: Important algorithms used in the target parsing system
作者: 王利莎 ; 袁身刚 ; 欧阳政 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2001-01-01
卷: 59, 期:2, 页:241-246
收录类别: SCI
部门归属: 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
摘要: 介绍了目标化合物析分系统中所用到的三个重要算法.它们是:最短拓扑距离的求解、折分过程结束的判别以及合成树的构建.分子结构中任意两个原子之间最短拓扑距离的求解是建立在采用队列数据结构的宽度优先搜索算法基础上的.析分过程结束的判别是由在新Morgan算法基础上产生的化合物的唯一编码和 B—树两种算法构成.前者是为了将前体与原料库中每个化合物是否同构的复杂问题简化为码之间的比较问题;后者是一种高效文件组织方式,将代表原料库中化合物的唯一编码作为检索键来组织建库,从而实现对原料库的快速查询.合成树采用的是链表存储方式,每一个结点由六个域组成,且在建树和画树的过程中,均用前序遍历.这些算法是实现折分系统 的基础,因此它们的正确设计与高效实现就显得尤为重要.
英文摘要: this articl presents the three most important algorithms used in the Target Parsing System. They are the shortest topological distance between two aoms, the determination of the terminatiion of the parsing process and the construction of the synthesis tree. The shortest topological distance between two atoms in a structure was designed according to the widely used breadth first search algorithm which uses a data structure called Queue. The determination of the termination of the parsing process consists of the canonicalisation algorithm based on the new morgan algorithm and the B-tree algoritm. The former is used to convert the complicated isomorphic problem into the comparison between two unique codes. The latter is one of efficient file organizations, in which the unique code is used to represent the compound inthematerial data base. All these codes are organized in a B-tree. Thus, for a given compound it is very fast to know if it is contained in the data base by searching in the -tree. The construction of the synthesis tree adopts data structure of list. Each node of the list consists of six fields. Both the generation and drawing of the synthsis tree use the preorder technique, Since these algorithms consitute the core of the Target Parsing System, their proper desgn and implementation isextremely important.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20577
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
王利莎,袁身刚,欧阳政,等. 目标化合物析分系统中的重要算法[J]. 化学学报,2001,59(2):241-246.
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