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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 159 36

  2. pyscreener pyscreener Public

    pythonic interface to virtual screening software

    Python 83 32

  3. Graph2SMILES Graph2SMILES Public

    Python 50 6

  4. polymer-chemprop polymer-chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 34 5

  5. sparrow sparrow Public

    Jupyter Notebook 32 2

  6. del_qsar del_qsar Public

    Jupyter Notebook 31 9

Repositories

Showing 10 of 27 repositories
  • rdcanon Public

    SMARTS sanitization

    coleygroup/rdcanon’s past year of commit activity
    Jupyter Notebook 22 MIT 3 0 0 Updated Sep 8, 2024
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 0 2 7 0 Updated Sep 6, 2024
  • virtual_flask Public

    Software associated with Automated Invention of MCRs paper

    coleygroup/virtual_flask’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Sep 4, 2024
  • sparrow Public
    coleygroup/sparrow’s past year of commit activity
    Jupyter Notebook 32 MIT 2 0 1 Updated Aug 6, 2024
  • desp Public

    Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search

    coleygroup/desp’s past year of commit activity
    Python 3 MIT 1 0 0 Updated Aug 5, 2024
  • molpal Public

    active learning for accelerated high-throughput virtual screening

    coleygroup/molpal’s past year of commit activity
    Jupyter Notebook 159 MIT 36 7 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 11 0 0 0 Updated Apr 24, 2024
  • bio_orthogonal_click_reactions Public

    The code and data associated to the project on screening for new bio-orthogonal click reactions

    coleygroup/bio_orthogonal_click_reactions’s past year of commit activity
    Python 7 MIT 1 0 0 Updated Jan 10, 2024
  • Graph2SMILES Public
    coleygroup/Graph2SMILES’s past year of commit activity
    Python 50 MIT 6 0 0 Updated Nov 7, 2023
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