IUPAC chemical structure representation

Stein, S.E., Heller, S.R., and Tchekhovski, D. 2003. An open standard for chemical structure representation The IUPAC chemical identifier. In Proceedings of the 2003 International Chemical Information Conference, ed. H. Collier, 131-143. Nimes, France Infonortics. 

Stein, S., Heller, S., Tchekhovskoi, D. An Open Standard for Chemical Structure Representation The lUPAC Chemical Identifier. Proceedings of the 2003 International Chemical Information Conference (Nimes), Infonortics 131 43. http / www.iupac.org/inchi/. 

Divinyl sulfide, 25 630 Divinylsulfone method, for covalent ligand immobilization, 6 3961 Division of Chemical Nomenclature and Structure Representation (IUPAC),... 

Brecher, J. S. Graphical representation standards for chemical structure diagrams (IUPAC Recommendations 2007). Provisional recommendations. Available at http //www.iupac. org/reports/provisional/abstract07/brecher 300607.html (accessed December 25, 2007). 

N.G. Connelly (Ed.) (2004). Nomenclature of Inorganic Chemistry. International Union of Pure and Applied Chemistry (lUPAC), Chemical Nomenclature and Structure Representation Division. Provisional Recommendations. http //www.iupac.org/reports/provisional/. 

The 2008 lUPAC Recommendations Graphical Representation Standards for Chemical Structure Diagrams can be accessed at http //www.iupac. org/publications/pac/80/2/027 7/. For more on the lUPAC, see the boxed essay What s In A Name Organic Nomenclature in Chapter 2. 

IUPAC-like expressions, true IUPAC nomenclature names, and InChl and SMILES representations of chemical compounds are well suited for detection by machine learning approaches. Conditional random fields (CRFs)41 and support vector machines have been used for the detection of IUPAC expressions in scientific literature 42 Other approaches are based on rules sets43 44 or combinations of machine learning with rule-based approaches 45 All these approaches have in common that they face one significant problem the name-to-structure problem. 

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