InChI and InChIKeys for chemical structures
The InChI Trust is a nonprofit charity which works to develop and promote the use of the IUPAC InChI open-source chemical structure representation algorithm. The InChI with its associated InChIKey was developed as a non-proprietary international standard to represent chemical structures and has just celebrated its tenth anniversary. The Trust aims to develop and improve on the current InChI standard, further enabling the interlinking of chemistry and chemical structures on the web. The Trust will be holding an InChI Symposium ahead of the ACS National Meeting in San Diego, on 23-24 August 2019. The event will include a mix of themed talks on use cases and working breakout sessions. Short talks around use cases especially welcome, so please indicate in the event sign-up if you would like to be a speaker. Register for the symposium
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Watch our set of videos to find out more about the InChI and why it’s so cool.What on Earth is InChI?
This video introduces the InChI standard to represent chemical structures.
The Googlable InChIKey
An InChIKey enables chemical structures to be uniquely identified on the web.
The Birth of the InChI
This video describes the background to the development of the InChI standard.
InChI and the Islands
The InChI standard – the International Chemical Identifier – enables the linking of information.
@cdsouthan @egonwillighagen @wikidata @BeilsteinInst @pubchem There are links to the CSD in >70,000 PubChem Compound Records (based on @InChI_Trust) with an image of CSD structure in the summary + links to CSD in crystal structures section. The substance subset was an early experiment using our teaching subset. See https://bit.ly/2vQX1UB
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2, Dhaked, Ihlenfeldt, Patel, Delannée, Nicklaus, JCIM, 2020
http://doi.org/dn2w (NB project to explore further is underway, but discussions of "InChI V2" are at very early stages)
Connecting Chemistry Through PIDs - session from @hrzepa and @ijbruno at the recent @pidapalooza
https://doi.org/10.5281/zenodo.3648507
A paper on some action being taken to coodinate data management and availability in Chemistry, in a special issue along with other papers from @GOFAIRofficial colleagues - Taking FAIR on the ChIN: The Chemistry Implementation Network https://www.mitpressjournals.org/doi/full/10.1162/dint_a_00035#.Xjfgxk5P_9U.twitter