分子骨架在族性结构处理中的应用研究

利用计算机表示、存储和匹配族性结构面临的一个难题是如何将族性结构展开到一个合适的程度,既能避免过度枚举又包含族性结构应有的信息,本文根据族性结构特点,设计了一个程序用来提取族性结构中的环和环之间的连接片段,然后生成族性结构的分子骨架及相应的还原图,利用SMILES线性编码存储族性结构主要信息,避免了大部分的枚举。

Representation of generic structures by use of molecular scaffolds

To avoid enumeration of generic variations existing in a generic structure,only cyclic substructures and their topology called molecular scaffolds are taken into account.An automated parsing algorithm,which accepts the structural information in the format of 2D connection table and accurately divides the input generic structure into its constituent cyclic and linking parts,has been developed to facilitate the generation of SMILES formulas for molecular scaffolds and corresponding reduced graphs.The methodology provides a useful approach to represent,store and retrieve generic structures by computers.