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1. ASE_ANI ASE_ANI Public

   ANI-1 neural net potential with python interface (ASE)

   Python 219 55

2. ReLeaSE ReLeaSE Public

   Deep Reinforcement Learning for de-novo Drug Design

   Jupyter Notebook 353 136

3. ANI1_dataset ANI1_dataset Public

   A data set of 20 million calculated off-equilibrium conformations for organic molecules

   Python 96 18

4. COMP6 COMP6 Public

   COMP6 Benchmark dataset for ML potentials

   39 4