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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
BioMed Central
2013
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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. |
format | Online Article Text |
id | pubmed-4015173 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | BioMed Central |
record_format | MEDLINE/PubMed |
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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