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  • About the InChI Trust
    • The InChI Trust and IUPAC
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    • Contact Us
    • InChI OUTREACH
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    • InChI in Drug Discovery Papers
    • AI/ML Papers Using InChI
  • InChI Downloads
    • Download InChI Tools
    • InChI Resolver Download
    • Slide Decks

InChI Tag: molecular representation

5 posts

VisMole: a molecular representation based on voxel for molecular property prediction

molecular representation Drug Design
by Rudy Potenzone
Published April 14, 2023

Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics

Data Extraction Drug Design molecular representation Publication Drug Design Science
by Rudy Potenzone
Published December 27, 2021

De Novo Molecular Design with Chemical Language Models

AI/ML Cheminformatics Drug Design InChI Applications InChI Overview molecular representation Search Slide Deck toxicology Drug Design
by Rudy Potenzone
Published December 16, 2021

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.

Cheminformatics Extended Tautomers InChI Development InChI Overview molecular representation Publication InChI Extension InChI Extension
by Rudy Potenzone
Published December 7, 2020

Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Cheminformatics Data Extraction Extended Tautomers InChI Overview molecular representation Publication Software Toolkits Science
by Rudy Potenzone
Published December 6, 2013

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