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International chemical identifier for reactions (RInChI)

The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by or...

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Detalles Bibliográficos
Autores principales: Grethe, Guenter, Goodman, Jonathan M, Allen, Chad HG
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4015173/
https://www.ncbi.nlm.nih.gov/pubmed/24152584
http://dx.doi.org/10.1186/1758-2946-5-45
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author Grethe, Guenter
Goodman, Jonathan M
Allen, Chad HG
author_facet Grethe, Guenter
Goodman, Jonathan M
Allen, Chad HG
author_sort Grethe, Guenter
collection PubMed
description The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the same RInChI. If differences arise, these are most likely the minor layers of the InChI, and so may be readily handled. RInChI provides a concise description of the key data in a chemical reaction, and will help enable the rapid searching and analysis of reaction databases.
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spelling pubmed-40151732014-05-23 International chemical identifier for reactions (RInChI) Grethe, Guenter Goodman, Jonathan M Allen, Chad HG J Cheminform Research Article The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the same RInChI. If differences arise, these are most likely the minor layers of the InChI, and so may be readily handled. RInChI provides a concise description of the key data in a chemical reaction, and will help enable the rapid searching and analysis of reaction databases. BioMed Central 2013-10-24 /pmc/articles/PMC4015173/ /pubmed/24152584 http://dx.doi.org/10.1186/1758-2946-5-45 Text en Copyright © 2013 Grethe et al.; licensee Chemistry Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Grethe, Guenter
Goodman, Jonathan M
Allen, Chad HG
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/PMC4015173/
https://www.ncbi.nlm.nih.gov/pubmed/24152584
http://dx.doi.org/10.1186/1758-2946-5-45
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