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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 166 36

  2. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 86 32

  3. Graph2SMILES Graph2SMILES Public

    Python 52 9

  4. sparrow sparrow Public

    Jupyter Notebook 38 3

  5. shepherd shepherd Public

    Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

    Python 38 1

  6. polymer-chemprop polymer-chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 37 6

Repositories

Showing 10 of 29 repositories
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 1 17 5 2 Updated Dec 14, 2024
  • shepherd Public

    Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

    coleygroup/shepherd’s past year of commit activity
    Python 38 MIT 1 3 0 Updated Dec 6, 2024
  • 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
  • shepherd-score Public

    Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD.

    coleygroup/shepherd-score’s past year of commit activity
    Python 16 MIT 0 0 0 Updated Nov 13, 2024
  • sparrow Public
    coleygroup/sparrow’s past year of commit activity
    Jupyter Notebook 38 MIT 3 0 1 Updated Nov 7, 2024
  • desp Public

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

    coleygroup/desp’s past year of commit activity
    Python 18 MIT 5 1 2 Updated Sep 30, 2024
  • rdcanon Public

    SMARTS sanitization

    coleygroup/rdcanon’s past year of commit activity
    Jupyter Notebook 23 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 166 MIT 36 9 1 Updated Jun 15, 2024
  • aspire_epv Public
    coleygroup/aspire_epv’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Jun 3, 2024
  • ML4MolEng Public

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

    coleygroup/ML4MolEng’s past year of commit activity
    Jupyter Notebook 13 0 0 0 Updated Apr 24, 2024
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