基于SGM方法的复杂反应网络自动生成中的分子识别

SGM Method-Based Identification of Molecule Uniqueness in Computer-Generated Reaction Scheme of Complex Systems

根据分子结构中结构基团个数少于或等于原子个数的规律,提出了基于结构族概念识别分子的SGM方法(Structural groups-based method),发展了新的分子识别工具——连通识别符(Connectivity ID)。连通识别符可以有效地提取分子特征,也可以容易地进行识别同分异构体分子。实例研究表明,SGM方法是有效的分子识别工具。

Based on the concept of structural groups,in which the number of structural groups was equal to or less than that of atoms in a molecule,the structural groups-based method was proposed to provide a basis to identify molecule accurately and conveniently.The molecular information is represented by Connectivity ID,an assembly of feature vector Abstracted from the structural groups.The uniqueness of random molecules,even for the isomers with similar structure,could be perfectly identified by Connectivity ID.Some typical examples were illustrated for validation of the proposed methodology.