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  1. genbench3d genbench3d Public

    Benchmarking deep learning models generating molecules in 3D

    Jupyter Notebook 2

  2. bioactive_conformation_predictor bioactive_conformation_predictor Public

    Applying atomistic neural networks to bias conformer ensemble towards bioactive-like conformations

    Python 2 1

  3. target_prediction_L1000_signatures target_prediction_L1000_signatures Public

    This repository store the code used for the Frontiers in Chemistry publication : https://doi.org/10.3389/fchem.2020.00296.

    Jupyter Notebook 3 1