InChI - the worldwide chemical structure identifier standard
- PMID: 23343401
- PMCID: PMC3599061
- DOI: 10.1186/1758-2946-5-7
InChI - the worldwide chemical structure identifier standard
Abstract
Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, the chemical information community, and major publishers and disseminators of chemical and related scientific offerings in manuscripts and databases.
Figures
References
-
- Wiswesser WJ. 107 Years of Line-Formula Notations (1861–1968) J Chem Doc. 1968;8:116. http://en.wikipedia.org/wiki/Structural_formula c) John M. Barnard, “Structure Representation”, chapter in Encyclopedia of Computational Chemistry, 5 Volume Set Paul von Ragué Schleyer (Editor-in-Chief) ISBN: 0-471-96588-X, John Wiley,1999.
-
- Weininger D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J Chem Inf Comput Sci. 1988;28(1):31–36. doi: 10.1021/ci00057a005. SMILES is available from Daylight Chemical Information Systems. PO Box 7737, Laguna Niguel, CA 92677. http://www.daylight.com/ - DOI
-
- CAS Registry. J Chem Inf Comput Sci. 1978;18(1):58. doi: 10.1021/ci60013a609. http://www.cas.org/content/chemical-substances. - DOI
-
- Dalby A, Nourse JG, Hounshell WD, Gushurst AKI, Grier DL, Leland BA, Laufer J. Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J Chem Inf Comput Sci. 1992;32:244–255. doi: 10.1021/ci00007a012. http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/.... - DOI
LinkOut - more resources
Full Text Sources
Other Literature Sources
