%0 Journal Article %1 Lowe2011 %A Lowe, Daniel M. %A Corbett, Peter T. %A Murray-Rust, Peter %A Glen, Robert C. %B Journal of Chemical Information and Modeling %D 2011 %I American Chemical Society %J Journal of Chemical Information and Modeling %K *cul iupac-nomenclature oclcml open-source opsin xml %N 3 %P 739--753 %R 10.1021/ci100384d %T Chemical Name to Structure: OPSIN, an Open Source Solution %U http://dx.doi.org/10.1021/ci100384d %V 51 %X 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.

@article{Lowe2011, 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.}}, added-at = {2019-03-11T21:00:05.000+0100}, author = {Lowe, Daniel M. and Corbett, Peter T. and Murray-Rust, Peter and Glen, Robert C.}, biburl = {https://www.bibsonomy.org/bibtex/297f54667d4707c58b255881831ec97f9/fairybasslet}, booktitle = {Journal of Chemical Information and Modeling}, citeulike-article-id = {8972090}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ci100384d}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ci100384d}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/21384929}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=21384929}, comment = {1549-9596}, day = 28, doi = {10.1021/ci100384d}, interhash = {974c56acf0dd197a239077a477b76e83}, intrahash = {97f54667d4707c58b255881831ec97f9}, issn = {1549-960X}, journal = {Journal of Chemical Information and Modeling}, keywords = {*cul iupac-nomenclature oclcml open-source opsin xml}, month = mar, number = 3, pages = {739--753}, pmid = {21384929}, posted-at = {2011-11-27 12:10:49}, priority = {2}, publisher = {American Chemical Society}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{Chemical Name to Structure: OPSIN, an Open Source Solution}}, url = {http://dx.doi.org/10.1021/ci100384d}, volume = 51, year = 2011 }