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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。
Using computer to represent, how to store and match the ethnic structure is one of the difficulties that the ethnic structure expands to an appropriate extent, which can avoid over enumeration and contain the information that the ethnic structure should have. According to the characteristics of the ethnic structure, A program was designed to extract the linkages between the loops and loops in a family structure and then generate the molecular skeleton of the family structure and the corresponding reduction map using SMILES linear coding to store the main information of the family structure and avoid most Enumeration.