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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 190 40

  2. ms-pred ms-pred Public

    Predicting tandem mass spectra from molecules

    Jupyter Notebook 107 22

  3. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 89 34

  4. DiffMS DiffMS Public

    Python 83 14

  5. shepherd shepherd Public

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

    Python 77 8

  6. Graph2SMILES Graph2SMILES Public

    Python 59 11

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