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@coleygroup

Coley Research Group @ MIT

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  1. molpal molpal Public

    active learning for accelerated high-throughput virtual screening

    Jupyter Notebook 213 45

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 162 40

  3. DiffMS DiffMS Public

    Python 123 30

  4. shepherd shepherd Public

    Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

    Python 97 14

  5. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 94 34

  6. Graph2SMILES Graph2SMILES Public

    Python 70 12

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