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在计算机中存储化学结构是化学信息学首先要解决的问题,由于历史的原因,现在化学结构存储的文件格式多不胜数,给相关研究工作带来了诸多不便。本文首先综述分子结构在计算机中常见的编码方式,介绍化学结构存储的常用文件格式,讨论分子模拟工作中文件格式的选择。然后,总结常用分子模拟软件对这些分子结构文件格式的支持,介绍几种化学结构文件格式转化软件(babel,convert,consystant,vega等),并讨论不同文件类型之间的转换方法。最后,指出应从速制定化学结构文件格式的标准,因为它是化学软件标准的重要内容之一。
The storage of chemical structures in computers is the first issue to be addressed in the field of chemical informatics. Due to historical reasons, the number of file formats stored in chemical structures nowadays has caused a great deal of inconvenience to related research work. This article first reviews the common coding methods of molecular structure in computer, introduces the common file format of chemical structure storage, and discusses the choice of file format in molecular simulation work. Then, we summarize the support of molecular modeling software for these molecular structure file formats, and introduce several kinds of chemical structure file format conversion software (babel, convert, consystant, vega, etc.) and discuss the conversion methods between different file types. Finally, it is pointed out that standards for the format of chemical structure files should be developed expeditiously because it is one of the most important aspects of the standard for chemical software.