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  • 标题:International chemical identifier for reactions (RInChI)
  • 本地全文:下载
  • 作者:Guenter Grethe ; Gerd Blanke ; Hans Kraut
  • 期刊名称:Journal of Cheminformatics
  • 印刷版ISSN:1758-2946
  • 电子版ISSN:1758-2946
  • 出版年度:2018
  • 卷号:10
  • 期号:1
  • 页码:22
  • DOI:10.1186/s13321-018-0277-8
  • 语种:English
  • 出版社:BioMed Central
  • 摘要: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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