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15/07/2020 - AI3SD Online Seminar Series: InChI: measuring the molecules – Professor Jonathan Goodman

posted 22 Jun 2020, 07:23 by Samantha Kanza   [ updated 22 Jun 2020, 08:14 ]

Description:
This seminar forms part of the AI3SD Online Seminar Series that will run across the summer. Please sign up to register for this event, and the weblink for the seminar will be sent to you the day before the event. A recording of this seminar will be made available afterwards to AI3SD members. 

Abstract:
The IUPAC international chemical identifier, InChI, provides a way to name molecules. It is defined by an open algorithm that transforms molecular structures into unique strings of text. Each molecule should have exactly one InChI, and each InChI should correspond to exactly one molecule. This property makes it a useful tool in the management of chemical information, and it is widely used. The InChI Trust and IUPAC are continuing to work on developing the standard and on creating new tools which are built on the InChI. This talk will outline how the InChI is used now, and how this may develop in the future. 

Biography:
Jonathan is a Professor of Chemistry at the University of Cambridge, and Director of Studies of Chemistry at Clare College, where he also serves as the Academic Dean. His research focuses on experimental and computational chemistry, analysing organic reaction mechanisms, interpreting analytical data and investigating computational chemical toxicology. He is also secretary of the Subcommittee on the IUPAC International Chemical Identifier, and has developed the Reaction-InChI (RInChI): an InChI-based identifier for chemical reactions.