Chemical Structures at the Desktop: Integrating Drawing Tools with On-Line Registry Files
Chemical Structures at the Desktop: Integrating Drawing Tools with On-Line Registry Files
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桌面上的化学结构：将绘图工具与在线注册表文件集成
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
Anne E. Rogers
中科院分区：
文献类型：
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作者：
Jan L. Baumgras;Anne E. Rogers
从化学信息数据库、讨论小组等的数量来看，显然需要在各种网络上以电子方式共享化学信息。化学结构是这些信息的重要组成部分，但不幸的是，很难让它们跨不同的网络获得。硬件和软件的差异都会带来问题。这篇文章是一项研究的结果，目的是确定目前使用通用结构绘图和存储工具交换电子化学结构信息的可行性。虽然可以跨不同的网络和不同的供应商包以电子方式传输结构信息，但我们发现了严重的局限性。电子存储结构信息的标准很少，许多常用的格式不足以描述普通的结构特征，如盐、基团、不确定的连接点和聚合物。这些“标准”格式，当它们被普通绘图工具支持时，并不完全和不一致地被支持。也可以在不同的硬件和软件平台之间交换电子化学结构信息，但这种交换通常会带来严重的不准确。我们解释了用来确定目前电子结构信息交换的局限性的方法，以及我们关于需要更好的标准表示的结论。©1995 John Wiley&Sons，Inc.
The need to share chemical information electronically across a variety of networks is apparent from the number of chemical information databases, discussion groups, and so forth. Chemical structures are an important part of this information, but, unfortunately, it is difficult to make them available across heterogeneous networks. Both hardware and software differences can introduce problems. This article is a result of a study to determine the current feasibility of exchanging electronic chemical structure information using common structure drawing and storage tools. While it is possible to transfer structure information electronically across heterogeneous networks and among different vendor packages, we found serious limitations. There are few standards for electronically storing structural information, and many of the commonly used formats are insufficient for describing ordinary structural features, such as salts, radicals, indefinite attachment points, and polymers. These “standard” formats, when they are supported by common drawing tools, are supported incompletely and inconsistently. It is also possible to exchange electronic chemical structure information between different hardware and software platforms, but this exchange often introduces critical inaccuracies. We explain the methods used to identify the current limitations of electronic structural information exchange and our conclusions about the need for better standard representations. © 1995 John Wiley & Sons, Inc.