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Tue 20 Jun 2023
14:00 - 17:00

Venue: Todd-Hamied

Provided by: Department of Chemistry


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ST15 Molecular Representation: InChI, SMILES and other strings

Tue 20 Jun 2023


In order to use machine learning methods on molecular data, it is necessary to express molecular structures in a form which can be used as the input. This workshop will outline ways in which this challenge has been addressed, including the InChI, SMILES, fingerprints and other ways of expressing molecules as text strings. The strengths and weaknesses of the various approaches makes them suitable for different applications. What will be most appropriate for the molecular problems you are tackling?


Number of sessions: 1

# Date Time Venue Trainer
1 Tue 20 Jun   14:00 - 17:00 14:00 - 17:00 Todd-Hamied Prof. Jonathan Goodman

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