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1. GT4SD/gt4sd-core GT4SD/gt4sd-core Public

   GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

   Jupyter Notebook 340 74

2. rxn4chemistry/rxn4chemistry rxn4chemistry/rxn4chemistry Public

   Python wrapper for the IBM RXN for Chemistry API

   Python 177 30

3. IBM/mimkl IBM/mimkl Public archive

   Matrix-Induced Multiple Kernel Learning

   C++ 29 10

4. IBM/depiction IBM/depiction Public

   interpret deep learning models in a framework-independent fashion

   Jupyter Notebook 41 21

5. PaccMann/paccmann_rl PaccMann/paccmann_rl Public

   Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6

   31 9

6. PaccMann/paccmann_kinase_binding_residues PaccMann/paccmann_kinase_binding_residues Public

   Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889

   Python 35 6