CAJ | 학술논문

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.
이용계산궤표시、존저화필배족성결구면림적일개난제시여하장족성결구전개도일개합괄적정도,기능피면과도매거우포함족성결구응유적신식.본문근거족성결구특점,설계료일개정서용래제취족성결구중적배화배지간적련접편단,연후생성족성결구적분자골가급상응적환원도,이용SMILES선성편마존저족성결구주요신식,피면료대부분적매거.
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.