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  1. e3fp e3fp Public

    3D molecular fingerprints

    Python 130 36

  2. LUNA LUNA Public

    Jupyter Notebook 53 15

  3. keras-neural-graph-fingerprint keras-neural-graph-fingerprint Public

    Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

    Python 46 22

  4. plaquebox-paper plaquebox-paper Public

    Repo for Tang et al, bioRxiv 454793 (2018)

    Jupyter Notebook 41 25

  5. autofragdiff autofragdiff Public

    Autoregressive fragment-based diffusion for target-aware ligand design

    Python 29 1

  6. autoparty autoparty Public

    ML-guided visual inspection for molecular docking

    JavaScript 16 3

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