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InChI Workshop on Inorganic Stereochemistry
10.05.2023 @ 11:00 – 11.05.2023 @ 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.
Program
Day 1 (all times CET):
| 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 |
Day 2 (all times CET):
| 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 |
