Chemical Name to Structure: OPSIN, an Open Source Solution
Chemical Name to Structure: OPSIN, an Open Source Solution
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DOI：
10.1021/ci100384d
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发表时间：
2011-03-01
影响因子：
5.6
通讯作者：
Glen, Robert C.
中科院分区：
文献类型：
--
作者：
Lowe, Daniel M.;Corbett, Peter T.;Glen, Robert C.
我们已经制作了一个开源的，免费提供的算法（open Parser for Systematic IUPAC Nomenclature， OPSIN），以快速和精确的方式解释大多数有机化学命名法。这是使用基于正则语法的方法实现的。该语法用于指导标记化，这是化学名称中一个潜在的难题。根据已解析的化学名称，构建一个XML解析树，并逐步对其进行操作，直到从该名称重构结构为止。给出了OPSIN在各种计算机生成的名称/结构对集上的结果。这些数据显示异常高。精密度（99.8%+），当使用一般有机化学命名法时，高召回率（98.7-99.2%）。该软件可以作为化学名称解释的未来开源开发的基础。
We have produced an open source, freely available, algorithm (Open Parser for Systematic IUPAC Nomenclature, OPSIN) that interprets the majority of organic chemical nomenclature in a fast and precise manner. This has been achieved using an approach based on a regular grammar. This grammar is used to guide tokenization, a potentially difficult problem in chemical names. From the parsed chemical name, an XML parse tree is constructed that is operated on in a stepwise manner until the structure has been reconstructed from the name. Results from OPSIN on various computer generated name/structure pair sets are presented. These show exceptionally high. precision (99.8%+) and, when using general organic chemical nomenclature, high recall (98.7-99.2%). This software can serve as the basis for future open source developments of chemical name interpretation.