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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 180 39

  2. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 86 34

  3. shepherd shepherd Public

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

    Python 60 4

  4. DiffMS DiffMS Public

    Python 56 7

  5. Graph2SMILES Graph2SMILES Public

    Python 55 10

  6. sparrow sparrow Public

    Jupyter Notebook 49 3

Repositories

Showing 10 of 31 repositories
  • ML4MolEng Public

    Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)

    Jupyter Notebook 22 3 0 0 Updated Apr 13, 2025
  • DiffMS Public
    Python 56 MIT 7 0 0 Updated Apr 10, 2025
  • coleygroup.github.io Public

    Coley Research Group website

    SCSS 2 21 4 0 Updated Apr 2, 2025
  • sparrow Public
    Jupyter Notebook 49 MIT 3 0 0 Updated Mar 12, 2025
  • rdcanon Public

    SMARTS sanitization

    Jupyter Notebook 25 MIT 4 0 0 Updated Mar 2, 2025
  • ml-for-tb Public

    surrogate models for TB inhibitors

    Jupyter Notebook 1 1 0 0 Updated Feb 4, 2025
  • shepherd-score Public

    Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]

    Python 20 MIT 1 1 0 Updated Jan 29, 2025
  • desp Public

    Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)

    Python 23 MIT 5 1 1 Updated Jan 23, 2025
  • shepherd Public

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

    Python 60 MIT 4 6 0 Updated Jan 14, 2025
  • virtual_flask Public

    Software associated with Automated Invention of MCRs paper

    Jupyter Notebook 5 MIT 1 0 0 Updated Nov 27, 2024
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