InChI - The worldwide chemical structure identifier standard

Journal of Cheminformatics

Volumn 5, Issue 1, 2013, Pages

  Heller, Stephen ^a   McNaught, Alan ^a   Stein, Stephen ^a   Tchekhovskoi, Dmitrii ^a   Pletnev, Igor ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84876725194     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/1758-2946-5-7     Document Type: Review

References (45)

1. Wiswesser WJ: 107 Years of Line-Formula Notations (1861-1968). J Chem Doc 1968, 8:116. http://en.wikipedia.org/wiki/Structural-formula
2. 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.
3. Weininger D: SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J Chem InfComput Sci 1988, 28(1):31-36. (Pubitemid 18574254)
4. SMILES is available from Daylight Chemical Information Systems. PO Box 7737, Laguna Niguel, CA 92677. http://www.daylight.com/
5. CAS Registry. J Chem Inf Comput Sci 1978, 18(1)58. doi:10.1021/ ci60013a609. http://www.cas.org/content/chemical-substances.
6. 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 InfComput Sci 1992,32:244-255. http//accelrys.com/products/informatics/cheminformatics/ctfile- formats/no-fee.php.
7. http://www.cas.org/content/chemical-substances.
8. a) http://en.wikipedia.org/wiki/Black-swan-theory
9. b) http://en.wikipedia.org/wiki/The-Black-Swan-%28Taleb-book%29.
10. In particular the Mass Spectral Library.
11. http://www.nist.gov/srd/, http://www.nist.gov/srd/nist1a.cfm, a database originally started by one of the authors (SRH) and later transferred to NIST for enhancements, enlargement and distribution.
12. http://old.iupac.org/news/archives/2000/NRT-Report.html
13. http://www.iupacorg/fileadmin/website/news/2000/NRT-Report.pdf
14. Town B: Kilmorie Consulting. 24A Elsinore Road, London SE23 2SL, UK; 2000. bill.town@kilmorie.com.
15. The project was officially announced in Chemistry International, 23(3), May 2001, http://www.iupac.org/publications/ci/2001/may/project-2000-025-1-050. html.
16. IUPAC InChI project information is available at: http://www.iupac.org/ projects/2000/2000-025-1-800.html.
17. The slides from these two presentations are available at: http://www.hellerscom/steve/pub-talks/
18. David A: Chemists Synthesize a Single Naming System. Nature 2002, 417:369
19. Michael F: Unique Label for Compounds. C&E News 2002, 80(48)33. Also available on the web at: http://pubs.acs.org/isubscribe/journals/cen/80/i48/ html/8048sci1.html.
20. http://www.iupac.org/home/publications/e-resources/inchi.html.
21. http://www.iupac.org/nc/home/about/members-and-committees/db/ divisioncommittee.html?tx-wfqbe-pi1[title]= Chemical%20Nomenclature%20and%20Structure%20Representation%20Division&tx- wfqbe-pi1[publicid]=800.
22. http://en.wikipedia.org/wiki/List-of-patent-claim-types.
23. http://www.nist.gov/pml/wmd/metric/metric-policy.cfm
24. and http://en.wikipedia.org/wiki/Metric-Act-of-1866.
25. CAS REGISTRY and CAS Registry Number FAQs. http://www.cas.org/content/ chemical-substances/faqs.
26. http://graphiteworks.wordpress.com/2012/08/02/chemoinformatics- curiosities-a-chemical-educators-perspective-on-inchi/#comment-1497.
27. http://inchi-trust.org/index.php?q=node/6.
28. http://www.inchi-trust.org/inchi-certification-suite/.
29. http://www.iupac.org/nc/home/publications/e-resources/inchi/download. html?sword-list[]=inchi.
30. http://www.inchi-trust.org/downloads/
31. and http://www.inchi-trust.org/faq/.
32. Igor P, et al: J Chemoinformatics 2012.
33. http://en.wikipedia.org/wiki/International-Chemical-Identifier.
34. http://www.hellers.com/steve/pub-talks/google-1007/frame.htm.
35. http://en.wikipedia.org/wiki/Hash-function.
36. http://en.wikipedia.org/wiki/SHA-2.
37. Andrey E, Alan MN, Kirill B, Dmitrii T, Steve H: InChIKey collision resistance: an experimental testing Igor Pletnev. J Cheminformatics 2012, 4:39.
38. http://bulletin.acscinf.org/node/325.
39. http://inchi.sourceforge.net/
40. and https://lists.sourceforge.net/lists/listinfo/inchi-discuss.
41. http://pubchem.ncbi.nlm.nih.gov.
42. http://cactus.nci.nih.gov/cgi-bin/lookup/search.
43. http://www.chemspider.com/.
44. http://www.chemspider.com/InChI.asmx.
45. InChI is the worst computer readable structure representation except for all those other forms that have been tried from time to time. With apologies to Sir Winston Churchill (House of Commons speech on Nov. 11, 1947).