从子结构生成超结构——一种新的分子结构生成算法

FROM SUBGRAPH TO HYPERGRAPH——A NEW ALGORITHMFOR GENERATING MOLECULAR STRUCTURES

本文提出了一种新的化学结构生成器算法,它对于智能化学波谱解析系统是十分重要的。由于在结构生成树上采用了以子结构为根节点,并利用同构和同态修剪和化学约束,降低了生成过程的冗余度,较好地解决了“组合爆炸”问题。

A new algorithm for generating molecular structures is presented. The algorithm takes subgraph as root node of structural tree and generates hypergraphs with the information of graph isomorphism and homomorphism and the chemical and spectrum constraints to avoid duplications and the development of hopeless branches. It decreases the redundancy and solves the problem of 'Combinational Explosion' to some extent.