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1. ml-catalysis ml-catalysis Public

   Machine Learning for Catalyst Design and Discovery

   Jupyter Notebook 14 7

2. dotfiles dotfiles Public

   Vim Script

3. grasp grasp Public

   GRASP: Listing all frequent subgraph-substring pairs in graph-string pairs

   C++ 1

4. mpl_rdkit_utils mpl_rdkit_utils Public

   DrawMolToMPL: RDKit mol drawing with matplotlib

   Jupyter Notebook 4 1

5. pyg_chemprop pyg_chemprop Public

   A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.

   Jupyter Notebook 19 6