International chemical identifier for reactions (RInChI)

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The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.00), funded by the InChI Trust, is now available for downlo...

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Autores principales: Grethe, Guenter, Blanke, Gerd, Kraut, Hans, Goodman, Jonathan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5940998/
https://www.ncbi.nlm.nih.gov/pubmed/29740723
http://dx.doi.org/10.1186/s13321-018-0277-8
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author Grethe, Guenter
Blanke, Gerd
Kraut, Hans
Goodman, Jonathan M.
author_facet Grethe, Guenter
Blanke, Gerd
Kraut, Hans
Goodman, Jonathan M.
author_sort Grethe, Guenter
collection PubMed
description The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.00), funded by the InChI Trust, is now available for download (http://www.inchi-trust.org/downloads/). This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data.
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spelling pubmed-59409982018-05-14 International chemical identifier for reactions (RInChI) Grethe, Guenter Blanke, Gerd Kraut, Hans Goodman, Jonathan M. J Cheminform Research Article The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.00), funded by the InChI Trust, is now available for download (http://www.inchi-trust.org/downloads/). This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data. Springer International Publishing 2018-05-09 /pmc/articles/PMC5940998/ /pubmed/29740723 http://dx.doi.org/10.1186/s13321-018-0277-8 Text en © The Author(s) 2018 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. 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.
spellingShingle Research Article
Grethe, Guenter
Blanke, Gerd
Kraut, Hans
Goodman, Jonathan M.
International chemical identifier for reactions (RInChI)
title International chemical identifier for reactions (RInChI)
title_full International chemical identifier for reactions (RInChI)
title_fullStr International chemical identifier for reactions (RInChI)
title_full_unstemmed International chemical identifier for reactions (RInChI)
title_short International chemical identifier for reactions (RInChI)
title_sort international chemical identifier for reactions (rinchi)
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5940998/
https://www.ncbi.nlm.nih.gov/pubmed/29740723
http://dx.doi.org/10.1186/s13321-018-0277-8
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AT goodmanjonathanm internationalchemicalidentifierforreactionsrinchi

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