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Chemical Name to Structure: OPSIN, an Open Source Solution
Abstract
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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Metadata
- Authors
- Lowe, D. M., Corbett, P. T., Murray-Rust, P., & Glen, R. C.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-03-09
- Volume
- 51
- Issue
- 3
- Pages
- 739-753
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2034354062
- Cited by
- 236
- References
- 0
- FWCI
- 6.50
- Type
- journal article
- Language
- en
- Open access
- closed
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