International chemical identifier for reactions (RInChI)
International chemical identifier for reactions (RInChI)
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DOI：
10.1186/1758-2946-5-45
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发表时间：
2013-10-24
影响因子：
8.6
通讯作者：
Allen, Chad H. G.
中科院分区：
文献类型：
--
作者：
Grethe, Guenter;Goodman, Jonathan M.;Allen, Chad H. G.
IUPAC国际化学标识符（InChI）提供了一种生成分子结构的唯一文本描述符的方法。在这项工作的基础上，我们报告了一个为反应生成唯一文本描述符的过程，RInChI。通过仔细选择包含的信息和仔细排序数据，不同的科学家研究相同的反应应该产生相同的RInChI。如果出现差异，这些很可能是InChI的次要层，因此可以很容易地处理。RInChI提供了化学反应中关键数据的简明描述，并将有助于快速搜索和分析反应数据库。
The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the same RInChI. If differences arise, these are most likely the minor layers of the InChI, and so may be readily handled. RInChI provides a concise description of the key data in a chemical reaction, and will help enable the rapid searching and analysis of reaction databases.