InChI Workshop on Inorganic Stereochemistry (10./11. May 2023)
The InChi Workshop on Inorganic Stereochemistry will take place at the Institute of Inorganic Chemistry at the RWTH Aachen University on 10th and 11th may 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 (Building 2010, room 211) and online. If you would like to attend, you find more information here.
The programme of the workshop is as follows:
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 |