Now showing items 1-3 of 3

    • A possible extension to the RInChI as a means of providing machine readable process data 

      Jacob, Philipp-Maximilian; Lan, Tian; Goodman, Jonathan M; Lapkin, Alexei A (2017-04-11)
      Abstract The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently hindered by the absence of widely adopted standards for publishing reaction data in machine readable ...
    • Capturing Chemistry in XML/CML 

      Townsend, Joseph A; Adams, Sam; Goodman, Jonathan M; Murray-Rust, Peter; Waudby, Chris A (2004-03)
      Chemical Markup Language (CML) is an XML-conformant Schema that describes molecules, spectra, reactions, and computational chemistry. It is capable of capturing the chemistry in a variety of current publications and is ...
    • International chemical identifier for reactions (RInChI) 

      Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M (2018-05-09)
      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 ...