SMILES表达式的子结构关系检测算法

Algorithm for detecting substructure relation of SMILES expression

为理解SMILES表达式中包含的结构信息,判断化合物之间的结构关系,提出一种检测SMILES表达式之间子结构关系的算法。依据常见原子、化学键和原子间的支链关系,将SMILES表达式切割成一个个不可再分的片段,通过比较切片种类、切片对应的数量判断表达式之间是否具有子结构匹配关系。实验结果表明,该算法简单、准确性高,可为化合物检索及MOL文件分类作参考。

To understand the structural information contained in the SMILES expression,and to determine the structural relationship among the compounds,an algorithm for detecting the sub structure relationship between SMILES expressions was proposed.Based on the common atom,chemical bond,and the branching relationship between atoms,SMILES expression was sliced into indivisible fragments.The types and the numbers of fragments were compared to determine whether a matching relationship existed between substructures.This algorithm is simple with high accuracy.It is a reference for the compound search and MOL file classification.