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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Detalles Bibliográficos
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
Descripción
Sumario: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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