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1. molnet molnet Public

   Python

2. DimeReaction DimeReaction Public

   Python 2

3. chemprop chemprop Public

   Forked from chemprop/chemprop

   Message Passing Neural Networks for Molecule Property Prediction

   Python 3

4. reactants_products_ts_refined reactants_products_ts_refined Public

   Jupyter Notebook 3

5. ReactionMechanismGenerator/T3 ReactionMechanismGenerator/T3 Public

   The Tandem Tool (T3) for automated chemical kinetic model development

   Python 12 5

6. JacksonBurns/astartes JacksonBurns/astartes Public

   Better Data Splits for Machine Learning

   Python 63 3