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Learning to Extend Molecular Scaffolds with Structural Motifs
Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery.
What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment
Assigning reaction roles, like reactant, reagent, or product, to the molecules of a chemical reaction might be a trivial problem for hand-curated reaction schemes but it is more difficult to automate, an essential step when handling large amounts of reaction data.
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