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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 172 37

  2. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 86 32

  3. Graph2SMILES Graph2SMILES Public

    Python 53 10

  4. shepherd shepherd Public

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

    Python 48 2

  5. sparrow sparrow Public

    Jupyter Notebook 44 3

  6. polymer-chemprop polymer-chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 39 7

Repositories

Showing 10 of 31 repositories
  • sparrow Public
    coleygroup/sparrow’s past year of commit activity
    Jupyter Notebook 44 MIT 3 0 0 Updated Feb 25, 2025
  • DiffMS Public
    coleygroup/DiffMS’s past year of commit activity
    Python 20 MIT 1 0 0 Updated Feb 22, 2025
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 1 19 4 0 Updated Feb 19, 2025
  • ml-for-tb Public

    surrogate models for TB inhibitors

    coleygroup/ml-for-tb’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Feb 4, 2025
  • shepherd-score Public

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

    coleygroup/shepherd-score’s past year of commit activity
    Python 17 MIT 0 0 0 Updated Jan 29, 2025
  • desp Public

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

    coleygroup/desp’s past year of commit activity
    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]

    coleygroup/shepherd’s past year of commit activity
    Python 48 MIT 2 4 0 Updated Jan 14, 2025
  • virtual_flask Public

    Software associated with Automated Invention of MCRs paper

    coleygroup/virtual_flask’s past year of commit activity
    Jupyter Notebook 5 MIT 1 0 0 Updated Nov 27, 2024
  • rdcanon Public

    SMARTS sanitization

    coleygroup/rdcanon’s past year of commit activity
    Jupyter Notebook 25 MIT 4 0 0 Updated Sep 8, 2024
  • molpal Public

    active learning for accelerated high-throughput virtual screening

    coleygroup/molpal’s past year of commit activity
    Jupyter Notebook 172 MIT 37 9 1 Updated Jun 15, 2024
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