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Cheminformatics

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4 results in Keywords: Cheminformatics

Chemical Engineering and Industrial Chemistry

Hildebrand-Assessed Margules (HAM) interaction parameter: applications to surfactant and polar oil partition

Version 1 posted 09 August 2022

133

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Creation of Polymer Datasets with Targeted Backbones for Screening of Gas Permeability and Selectivity

Surya Prakash Tiwari, Wei Shi, Samir Budhathoki, James Baker, David Hopkinson, Janice Steckel

Version 1 posted 12 May 2023

353

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1

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Biological and Medicinal Chemistry

Which boronic acids are used most frequently for synthesis of bioactive molecules ?

Peter Ertl, Eva Altmann, Sophie Racine, Odile Decoret

Version 2 posted 28 June 2023

1,049

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Theoretical and Computational Chemistry

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Version 1 posted 15 July 2021

5,163

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