Chemical Name to Structure: OPSIN, an Open Source Solution

publication · 10 years ago
by Robert C. Glen, Daniel M. Lowe, Peter T. Corbett, Peter Murray-Rust (University of Cambridge)
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.
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