International Chemical Identifier: Perbedaan antara revisi

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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>

 

The identifiers describe chemical substances in terms of ''layers'' of information—the atoms and their bond connectivity, [[tautomer]]ic information, [[isotope]] information, [[stereochemistry]], and electronic charge information.

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.

In January 2009 the final 1.02 version of the InChI software was released. This provided a means to generate so called '''standard InChI''', which does not allow for user selectable options in dealing with the stereochemistry and tautomeric layers of the InChI string. The standard InChIKey is then the hashed version of the standard InChI string. The standard InChI will simplify comparison of InChI strings and keys generated by different groups, and subsequently accessed via diverse sources such as databases and web resources.

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{{Infobox file format

| name = InChI format

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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]

* 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]]