Cesko.wiki InChI
Author
Albert FloresInChI je zkratka pro anglický termín IUPAC International Chemical Identifier, tedy česky „Mezinárodní chemický identifikátor IUPAC“. Jedná se o textový identifikátor chemických látek, navržený jako standardní a lidsky čitelný způsob, jak kódovat informace o molekulách a jak umožnit vyhledávání takových informací v databázích a na webu. Systém InChI byl vyvinut IUPAC a NIST v období let 2000-2005, formát a algoritmy jsou otevřené, software je volně k dispozici pod licencí GNU LGPL (byť je označení „InChI“ ochrannou známkou IUPAC).
Související články
Reference
Externí odkazy
Dokumentace a prezentace
[url=http://www. iupac. +moreorg/inchi/]Oficiální stránky IUPAC[/url] * [url=http://wwmm. ch. cam. ac. uk/inchifaq/]Informace o InChI[/url] * [url=http://sourceforge. net/project/downloading. php. groupname=ninja&filename=inchi_tech_man-20060511. pdf&use_mirror=osdn]InChI Technical Manual[/url] * [url=http://depth-first. com/articles/2006/08/12/inchi-canonicalization-algorithm]Description of the canonicalization algorithm[/url] * [url=http://lists. w3. org/Archives/Public/public-swls-ws/2004Oct/att-0019/]Googling for InChIs[/url] a presentation to the W3C. * [url=http://video. google. com/videoplay. docid=5871900250712259806]The Semantic Chemical Web: GoogleInChI and other Mashups[/url] , Google Tech Talk by Peter Murray-Rust, 13 Sept 2006 * [url=http://video. google. com/videoplay. docid=-6653695245776470969]IUPAC InChI[/url] , Google Tech Talk by Steve Heller and Steve Stein, 2 November 2006 * [url=https://web. archive. org/web/20100330213717/http://www. iupac. org/inchi/release102final. html]InChI Release 1. 02[/url] InChI final version 1. 02 and explanation of Standard InChi, January 2009.
Software a služby
[url=http://cactus. nci. +morenih. gov/chemical/structure]NCI/CADD Chemical Identifier Resolver[/url] Generates and resolves InChI/InChIKeys and many other chemical identifiers * [url=https://web. archive. org/web/20051101074831/http://wwmm. ch. cam. ac. uk/gridsphere/gridsphere. cid=generateinchi]Generate InChI[/url] (interactive service at University of Cambridge, either interactive or WSDL) * [url=https://web. archive. org/web/20060117153546/http://wwmm. ch. cam. ac. uk/gridsphere/gridsphere. cid=inchigoogle]Search Google for molecules[/url] (generates InChI from interactive chemical and searches Google for any pages with embedded InChIs). Requires Javascript enabled on browser * [url=http://www. acdlabs. com/download/chemsk. html]ChemSketch[/url] , free chemical structure drawing package that includes input and output in InCHI format * [url=http://pubchem. ncbi. nlm. nih. gov/edit/index. html]PubChem online molecule editor[/url] that supports SMILES/SMARTS and InChI * [url=http://www. chemspider. com/Services. aspx. ]ChemSpider Services[/url] that allows generation of InChI and conversion of InChI to structure (also SMILES and generation of other properties) * [url=https://web. archive. org/web/20070404073952/http://www. chemaxon. com/demosite/marvin/index. html]MarvinSketch[/url] from ChemAxon, implementation to draw structures (or open other file formats) and output to InChI file format * [url=http://bkchem. zirael. org/inchi_en. html]BKchem[/url] implements its own InChI parser and uses the IUPAC implementation to generate InChI strings.