InChI: open-source chemical structure representation algorithm

[CINF] Division of Chemical Information, Fall ACS National Meeting August 2022. 


InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev:

This symposium will be a celebration of the impact that Igor Pletnev and other InChI developers have had on the discoverability, communication and exploitation of chemical information and data through development of the InChI standard. We invite presentations that demonstrate practical application of InChI to enable the implementation of chemical information systems, the advancement of cheminformatics, interoperability of data across resources, and reliable communication of the outputs of chemistry. Perspectives on how InChI could and should develop for the future will also be welcome.

The times below are as published on the ACS meeting website: HERE.

Sunday August 21, 2022

All times US Central

Location: Henry Clarke (Marriott Marquis Chicago) 

Session Type:  ORAL/Hybrid

8:00 am – 8:05 amOpening RemarksIan
8:05 am – 8:45 am3733598: The development of the InChI structure standardStephen Heller, Presenter;  Rudy Potenzone;  Gerd Blanke
8:45 am – 9:10 am3741444: InChI – the path in the wild of chemical reactions: the Reaction InChI (RInChI) Gerd Blanke, Presenter;  Guenter Grethe;  Gudrun Gygli;  Hans Kraut;  István Öri;  Jan Holst Jensen;  Professor Jonathan M Goodman;  Nicolette Davis
9:10 am – 9:35 am3740426: InChI for sets of molecules and variable structuresAbdullah Kattineh;  Professor Jonathan M Goodman, Presenter
9:30 am – 10:00 am3754840: InChI in the wild: a decade of InChIKey Google searching from 2012 to 2022Christopher Southan, Presenter
10:00 am – 10:15 amIntermission
10:15 am – 10:40 am3742542: Understanding open chemical structure information with InChI Gabriel Sinclair, Presenter;  Inthirany Thillainadarajah;  Brian Meyer;  Vicente Samano;  Sakuntala Sivasupramaniam;  Linda Adams;  Ann Richard;  Dr Antony J Williams, PhD
10:40 am – 11:05 am3737413: PubChem: Advancing chemical information through InChIEvan Bolton, Presenter
11:05 am – 11:30 am3739846: Crowdsourced evaluation of InChI-based tautomer identificationDr. Yulia Borodina, Presenter
11:30 am – 11:55 am3737374: InChI IUPAC International Chemical Structure Standard – Application and use of InChI across broad areas of chemistry Rudolph Potenzone, Presenter;  Carmen Nitsche
11:55 am – 12:00 pmClosing Remarks