InChI Tag: Reactions
12 posts
Abstract: The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to link information from diverse data sources. How much information can it handle? Studies of the SAVI database, which contains more than a […]
Graphical Representation Standards for Chemical Reaction Diagrams Description IUPAC has published recommendations for the graphical representation of chemical structure, and stereochemical configuration. These recommendations form the basis for reaction representation but do not deal with the layout features that apply to reactions. Although existing IUPAC nomenclature recommendations already discuss some […]
Evaluated Kinetic Data for Atmospheric Chemistry Description The IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation is continuing to update and expand the evaluations, which have been published in a series of ten peer reviewed articles in J. Phys. Chem. Ref. Data, and six recent articles in Atmos. Chem. Phys. journals. […]
A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures Donald R. Burgess Jr., Valeri I. Babushok, Jeffrey A. Manion First published: 29 December 2021 https://doi.org/10.1002/kin.21549 In this work, we compiled and evaluated rate expressions for reactions relevant to the decomposition and combustion of CH2F2 (difluoromethane, refrigerant R-32) in […]
International Chemical Identifier for Reactions (RInChI) What is RInChI and how does it revolutionize the handling of reaction databases? Gerd Blanke, Günter Grethe, Hans Kraut, Jonathan Goodman ChemAxon User Meeting Europe 2018, Budapest, March 21st, 2018 PowerPoint Presentation
A possible extension to the RInChI as a means of providing machine readable process data Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman & Alexei A. Lapkin Journal of Cheminformatics volume 9, Article number: 23 (2017) Abstract: The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently […]
Analysing a billion reactions with the RInChI Jonathan M. Goodman, Gerd Blanke and Hans Kraut From the journal Pure and Applied Chemistry Abstract: The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to […]
International chemical identifier for reactions (RInChI) Guenter Grethe, Jonathan M Goodman & Chad HG Allen Journal of Cheminformatics volume 5, Article number: 45 (2013) Abstract: 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 […]
International chemical identifier for reactions (RInChI) Guenter Grethe, Gerd Blanke, Hans Kraut & Jonathan M. Goodman Journal of Cheminformatics volume 10, Article number: 22 (2018) 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 […]
Reaction InChI (RInChI) – What’s next Gerd Blanke, March 22, 2021 Powerpoint presentation at NIH InChI workshop, March 22-24, 2021 https://cactus.nci.nih.gov/presentations/NIHInChI_2021-03/NIHInChI.html
The RInChI Project The aim of the RInChI Project is to create a unique, canonical, text string to describe a reaction. Different researchers working on the same reaction should be able to generate the same RInChI without needing to confer with each other https://www-rinchi.ch.cam.ac.uk/ International chemical identifier for chemical reactions 8th German […]