计算机自动结构解析专家系统研究─—一个新的子结构自动生成算法

STUDIES ON THE COMPUTER AUTOMATIC STRUCTURE ELUCIDATION EXPERT SYSTEM -A New Algorithm for the Generation of Substructures

为了结构的自动解析，本文定义了４１个结构片断，这些结构片断是带有键属性的。在此基础之上，利用组合数学，穷举生成一层子结构，以用于子结构／子光谱相关约束条件的生成。

In this paper 41 fragments containing bond attributes have been defined for the structure elucidation of organic compounds. An algorithm for building the substructures based on these fragments was developed by using combinatiorial mathematics. The generation substructures including central atom and immediately connected atoms or function groups will be used for the construction of relationships between substructures/subspectra for the generation of complete structures.