InChI Workshop on Inorganic Stereochemistry (10./11. May 2023)
Am Institut für Anorganische Chemie der RWTH Aachen University findet am 10. und 11. Mai 2023 der InChi-Workshop für anorganische Stereochemie statt.
Als Vortragende konnten wir Prof. Dr. Richard Hartshorn (University of Canterbury, Neuseeland), Herrn Dr. Andrey Yerin (Leading expert of software development bei Advanced Chemistry Development, Inc. (ACD/Labs)), John Mayfield, Ph.D. (Senior Software Engineer bei NextMove Software), Prof. Jeremy Frey (University of Southampton, UK), Prof. Dr. Ulrich Schatzschneider (Julius-Maximilians-Universität Würzburg), Per-Ola Norrby, Ph.D. (Principal Scientist bei AstraZeneca) und Prof. Dr. Christoph Bannwarth (RWTH Aachen University) gewinnen.
Der Workshop findet in Person (Gebäude 2010, Raum 211) und online statt. Wenn Sie teilnehmen möchten, finden Sie hier weitere Informationen.
Das Programm des Workshops ist wie folgt:
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 |
"My journey from nomenclature and terminology to data infrastructures” or “What can we learn from old line notation systems?" Jeremy Frey |
|
11:15 |
Stereochemistry representations based on "stereographs" 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 (Herres-Pawlis & Blanke) |
|
17.00 |
End |