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      • Record: found
      • Abstract: found
      • Article: found
      Is Open Access

      InChI, the IUPAC International Chemical Identifier

      research-article

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          Abstract

          This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.

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          Most cited references20

          • Record: found
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          SMILES. 2. Algorithm for generation of unique SMILES notation

          David Weininger, Arthur Weininger, Joseph L. Weininger (1989)
          Article 0 comments Cited 306 times – based on 0 reviews     Review now
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            Is Open Access

            InChI - the worldwide chemical structure identifier standard

            Stephen Heller, Alan McNaught, Stephen Stein … (2013)
            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.
            Article 0 comments Cited 168 times – based on 0 reviews     Review now
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              Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

              Arthur Dalby, James G Nourse, W. Hounshell … (1992)
              Article 0 comments Cited 135 times – based on 0 reviews     Review now
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                Author and article information

                Contributors
                Stephen R Heller: srheller@nist.gov
                Alan McNaught: mcnaught@ntlworld.com
                Igor Pletnev: igor.pletnev@gmail.com
                Stephen Stein: steve.stein@nist.gov
                Dmitrii Tchekhovskoi: dmitrii.tchekhovskoi@nist.gov
                Journal
                Journal ID (nlm-ta): J Cheminform
                Journal ID (iso-abbrev): J Cheminform
                Title: Journal of Cheminformatics
                Publisher: Springer International Publishing (Cham )
                ISSN (Electronic): 1758-2946
                Publication date (Electronic): 30 May 2015
                Publication date PMC-release: 30 May 2015
                Publication date Collection: 2015
                Volume: 7
                Electronic Location Identifier: 23
                Affiliations
                [ ]Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8362 USA
                [ ]InChI Trust, Cambridge, UK
                [ ]Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia
                Article
                Publisher ID: 68
                DOI: 10.1186/s13321-015-0068-4
                PMC ID: 4486400
                PubMed ID: 25705261
                SO-VID: 018a5016-3477-49d0-92b7-9ed56b324651
                Copyright © © Heller et al. 2015
                License:

                This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver ( http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

                History
                Date received : 30 January 2015
                Date accepted : 15 April 2015
                Categories
                Subject: Research Article
                Custom metadata
                issue-copyright-statement © The Author(s) 2015

                ScienceOpen disciplines: Chemoinformatics
                Keywords: inchi,inchikey,chemical structure linear notation,chemical identifier,iupac standard
                Data availability:
                ScienceOpen disciplines: Chemoinformatics
                Keywords: inchi, inchikey, chemical structure linear notation, chemical identifier, iupac standard

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