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InChI Workshop on Inorganic Stereochemistry

May 10 @ 11:00 May 11 @ 17:00 CEST

The InChI Workshop on Inorganic Stereochemistry will take place at the Institute of Inorganic Chemistry at the RWTH Aachen University on May 10 & 11, 2023.

We are pleased to welcome Prof. Dr. Richard Hartshorn (University of Canterbury, New Zealand), Dr. Andrey Yerin (Leading expert of software development at Advanced Chemistry Development, Inc. (ACD/Labs)), John Mayfield, Ph.D. (Senior Software Engineer at NextMove Software), Prof. Jeremy Frey (University of Southampton, UK), Prof. Dr. Ulrich Schatzschneider (Julius-Maximilians-Universität Würzburg), Per-Ola Norrby, Ph.D. (Principal Scientist at AstraZeneca), and Prof. Dr. Christoph Bannwarth (RWTH Aachen University).

The workshop will take place both in person (RWTH Aachen University, Building 2010, Room 211) and online. If you would like to attend online, please register here.


11:00 Registration & light Lunch
12:00 Welcome

Sonja Herres-Pawlis & Gerd Blanke

12:15 News on programming the InChI

Nauman Khan & Djordje Baljozovic

13:00 Testing Environment & Web Interface

Jan Brammer & Frank Lange

13:45 Polyhedral symbols, configuration indices, and what can be learned from applying classical nomenclature

Richard Hartshorn

14:45 Coffee Break
15:15 Generation of systematic stereodescriptors for coordination structures and possible application for InChI

Andrey Yerin

16:15 Algorithms and theory for redundant and canonical stereodescriptors

John Mayfield

17:15-18:00 Discussion
19:00 Joint Dinner

09:00 General discussion of the first day, recap
10:15 Jeremy Frey
11:15 Ulrich Schatzschneider
12:15 Lunch
13:45 Stereoselective organometallic catalysts – how do we identify them in InChi?

Per-Ola Norrby

14:45 MolBar – a new molecular identifier for organic and inorganic molecules with full support of stereoisomerism

Christoph Bannwarth

15:15 Discussion
16:00 Decision and next steps
16:45 Closing remarks

(Herres-Pawlis & Blanke)

17:00 End of the workshop


May 10 @ 11:00 CEST
May 11 @ 17:00 CEST

Registrations are closed for this event