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  1. MolBot MolBot Public

    Recurrent Neural Networks for Drug Discovery

    Python 3 2

  2. qml qml Public

    Forked from qmlcode/qml

    QML: Quantum Machine Learning

    Python

  3. bubbleplot bubbleplot Public

    Bubble charts

    Python 2

  4. bxde bxde Public

    A collection of scripts for molecular dynamics simulations with BXD in energy space in 2D and 3D systems.

    Python 2

  5. REINVENT REINVENT Public

    Forked from MarcusOlivecrona/REINVENT

    Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

    Python 2 1

  6. tf_hackathon tf_hackathon Public

    TensorFlow workshop for the Centre for Computational Chemistry

    Python 1