InChI: open-source chemical structure representation algorithm

InChI Working Group Updates – 12Aug2023

InChI Working Group Updates – 12Aug2023

Saturday August 12th, 2023

Hilton San Francisco Union Square – HQ: Golden Gate 6

9 am to 5 pm, San Francisco Local Time

9 am:         Introduction

9:15: RInChI:

         Harmonise the publication with the program: 

https://iupac-inchi.github.io/InChI-Web-Demo/

http://dx.doi.org/10.1186/s13321-018-0277-8

https://doi.org/10.1515/pac-2021-2008

https://github.com/IUPAC-InChI/RInChI

9:45: Variable InChI

         Progress so far

https://github.com/Goodman-lab/InChiMarkush

         Markush Centenary Year

10:15         break

10:45         OER: educational resources

InChI OER

11:15         Stereochemistry

11:45:        QRInChI:

IUPAC publication:

https://www.degruyter.com/document/doi/10.1515/pac-2021-0604/html

https://www-rinchi.ch.cam.ac.uk/qrinchi/

https://github.com/Goodman-lab/InChiQRCodes

12:00         Organometallics

12:30         Other InChI things

12:45         Lunch Break

Workshop on writing InChI documentation and publications:

14:00     (a) Training materials: A very short course on the InChI

What is the best context?

What are the most convenient tools?

What exercises should be set?

How could InChI-based exam questions be set?

14:40     (b) Papers under development

  • Think like an InChI (review)
  • (ii) How the InChI algorithm works (technical detail)
  • InChI / SMILES comparison (With Vin Scalfini and the SMILES+ group)
  • (iv) Organometallics (Sonja)

Remote access by zoom is available.

For the link: e-mail Jonathan Goodman (jonathan@inchi-trust.org)

The working groups are listed here, when the information is available. If you would like to attend a meeting, please get in touch with the contact listed below or e-mail Jonathan Goodman (jonathan@inchi-trust.org)

         •       Education and Outreach: 
(Bob Belford) 

         •       Isotopologues: 
(Hunter Moseley) 

         •       Large Molecules: 
(Evan Bolton) 

         •       Markush and Variability: 
(Jonathan Goodman) 

         •       Mixtures: 
(Leah McEwen) 

•          Nanomaterials: 
(Third Tuesday each month, except December) 
(Iseult Lynch) 

         •       Organometallics: 
(Sonja Herres-Pawlis) 

         •       Polymers: 
(Gerd Blanke) 

         •       QR Codes: 
(Jeremy Frey and Richard Hartshorn) 

         •       Reactions: 
(Gerd Blanke) 

         •       Stereochemistry: 
(Andre Yerin) 

         •       Tautomers: 
(Marc Nicklaus)

IUPAC InChI Subcommittee

         •       IUPAC InChI Subcommittee 6 pm (UK) Wednesday before the last Friday of the month (Jonathan Goodman)