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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