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1. microsoft/molecule-generation microsoft/molecule-generation Public

   Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

   Python 272 43

2. microsoft/syntheseus microsoft/syntheseus Public

   Package for Retrosynthetic Planning

   Python 114 15

3. microsoft/FS-Mol microsoft/FS-Mol Public

   FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of protein targets. The dataset is presented with a model evaluati…

   Python 159 24