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AI3SD Video: InChI: Measuring the Molecules

AI3SD Video: InChI: Measuring the Molecules
AI3SD Video: InChI: Measuring the Molecules
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.
AI3SD Event, Artificial Intelligence, Chemical Identifier, Chemistry, Digitisation, InChl, Molecules Discovery, Reproducible Research, Research, Research Data Management
Goodman, Jonathan
cd5ffdb8-eff1-4386-aeb6-a19fcff61436
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Niranjan, Mahesan
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Hooper, Victoria
af1a99f1-7848-4d5c-a4b5-615888838d84
Goodman, Jonathan
cd5ffdb8-eff1-4386-aeb6-a19fcff61436
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Hooper, Victoria
af1a99f1-7848-4d5c-a4b5-615888838d84

Goodman, Jonathan (2020) AI3SD Video: InChI: Measuring the Molecules. Kanza, Samantha, Frey, Jeremy G., Niranjan, Mahesan and Hooper, Victoria (eds.) AI3SD Summer Seminar Series 2020, Online, Southampton, United Kingdom. 01 Jul - 23 Sep 2020. (doi:10.5258/SOTON/P0047).

Record type: Conference or Workshop Item (Other)

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.

Video
AI3SDOnlineSeminarSeries-2-JG-150720 - Version of Record
Available under License Creative Commons Attribution.
Download (100MB)

More information

Published date: 15 July 2020
Additional Information: 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.
Venue - Dates: AI3SD Summer Seminar Series 2020, Online, Southampton, United Kingdom, 2020-07-01 - 2020-09-23
Keywords: AI3SD Event, Artificial Intelligence, Chemical Identifier, Chemistry, Digitisation, InChl, Molecules Discovery, Reproducible Research, Research, Research Data Management

Identifiers

Local EPrints ID: 447425
URI: http://eprints.soton.ac.uk/id/eprint/447425
PURE UUID: 1ddcd3ee-75e6-4a1e-b720-94a2a7e6aa51
ORCID for Samantha Kanza: ORCID iD orcid.org/0000-0002-4831-9489
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 11 Mar 2021 17:33
Last modified: 12 Mar 2021 02:55

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Contributors

Author: Jonathan Goodman
Editor: Samantha Kanza ORCID iD
Editor: Jeremy G. Frey ORCID iD
Editor: Mahesan Niranjan
Editor: Victoria Hooper

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