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Theoretical and Computational Chemistry

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2 results in Keywords: String representations

Theoretical and Computational Chemistry

Human-Readable SMILES: Translating Cheminformatics to Chemistry

Diego Garay-Ruiz, Carles Bo, Diego Garay Ruiz

Version 1 posted 19 March 2021

1,211

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1

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Theoretical and Computational Chemistry

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Version 2 posted 07 January 2021

2,805

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