International Chemical Identifier: Perbedaan antara revisi

| website = [http://www.iupac.org/home/publications/e-resources/inchi.html http://www.iupac.org/home/publications/e-resources/inchi.html]

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'''IUPAC International Chemical Identifier''' ('''InChI''') merupakan suatu [[:en:identifier|''identifier'']] tekstual untuk [[bahan kimia]], didesain sebagai standar dan cara pembacaan manusia untuk pengkodean informasi molekuler dan untuk membantu riset informasi tersebut dalam database dan web. Awalnya dikembangkan oleh [[International Union of Pure and Applied Chemistry|IUPAC]] dan [[National Institute of Standards and Technology|NIST]] selama tahun 2000–2005, format dan algoritmenya ''non-proprietary''.

Perkembangan selanjutnya standar ini telah didukung sejak tahun 2010 oleh yayasan [[nirlaba]] [[InChI Trust]], di mana IUPAC adalah salah satu anggotanya. Versi terakhir adalah 1.04 yang dirilis pada bulan [[September 2011]].

but it now uses a custom license called IUPAC-InChI Trust License.<ref>http://www.inchi-trust.org/download/104/LICENCE.pdf</ref>

 

Not all layers have to be provided; for instance, the tautomer layer can be omitted if that type of information is not relevant to the particular application.

 

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== Format dan lapisan ==

{{Infobox file format

| name = InChI format

{| cellpadding="10"

|align="center"|CH₃CH₂OH<br>[[etanol]]

|-

|align="center"|[[Berkas:L-Ascorbic acid.svg|150px]]<br><small>L</small>-[[asam askorbat]]

|}

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== InChIKey ==

[[Image:Morphin - Morphine.svg|200px|thumb|right|Morphine structure]]

 

== Pengadopsian ==

InChI telah diadopsi oleh banyak database besar dan kecil, termasuk [[ChemSpider]] dan [[PubChem]]. Namun, pengambilan ini tidak secara langsung, dan banyak database menunjukkan diskrepansi antara struktur kimia dan InChI yang dimuat, sehingga merupakan masalah bagi pengkaitan database.<ref>{{Cite doi|10.1186/1758-2946-4-35}}</ref>

 

* [http://www.inchi-trust.org/ InChI Trust site]

* [http://www.iupac.org/inchi/ IUPAC InChI site]

* [http://www.iupac.org/inchi/release102final.html InChI Release 1.02] {{Webarchive|url=https://web.archive.org/web/20100330213717/http://www.iupac.org/inchi/release102final.html |date=2010-03-30 }} InChI final version 1.02 and explanation of Standard InChI, January 2009

 

* [http://cactus.nci.nih.gov/chemical/structure NCI/CADD Chemical Identifier Resolver] Generates and resolves InChI/InChIKeys and many other chemical identifiers

* [http://www.chemspider.com/inchi%2Dresolver/ ChemSpider InChI resolver]

* [http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=inchigoogle&JavaScript=enabled/ Search Google for molecules] {{Webarchive|url=https://web.archive.org/web/20060117153546/http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=inchigoogle |date=2006-01-17 }} (generates InChI from interactive chemical and searches Google for any pages with embedded InChIs). Requires Javascript enabled on browser

* [http://pubchem.ncbi.nlm.nih.gov/edit/index.html PubChem online molecule editor] that supports [[SMILES]]/SMARTS and InChI

* [http://www.chemspider.com/Services.aspx? ChemSpider Services] that allows generation of InChI and conversion of InChI to structure (also SMILES and generation of other properties)

* the [[Chemistry Development Kit]] uses JNI-InChI to generate InChIs, can convert InChIs into structures, and generate tautomers based on the InChI algorithms

* [[Bioclipse]] generates InChI and InChIKeys for drawn structures or opened files

 

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[[Kategori:Cheminformatics]]

[[Kategori:Identifiers]]