International chemical identifier for reactions (RInChI).

Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan

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Authors

Grethe, Guenter

Blanke, Gerd

Kraut, Hans

Goodman, Jonathan

Publication Date

2018-05-09

Journal Title

J Cheminform

ISSN

1758-2946

Volume

Issue

Language

eng

Type

Article

Physical Medium

Electronic

Metadata

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Citation

Grethe, G., Blanke, G., Kraut, H., & Goodman, J. (2018). International chemical identifier for reactions (RInChI).. J Cheminform, 10 (1), 22. https://doi.org/10.1186/s13321-018-0277-8

Abstract

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.

Identifiers

External DOI: https://doi.org/10.1186/s13321-018-0277-8

This record's URL: https://www.repository.cam.ac.uk/handle/1810/283444

Rights

Attribution 4.0 International

Licence URL: https://creativecommons.org/licenses/by/4.0/

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