Skip to content
@coleygroup

Coley Research Group @ MIT

Popular repositories Loading

  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

    Python 47 2

  5. sparrow sparrow Public

    Jupyter Notebook 43 3

  6. polymer-chemprop polymer-chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 39 6

Repositories

Showing 10 of 31 repositories
  • DiffMS Public
    coleygroup/DiffMS’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Feb 13, 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
  • sparrow Public
    coleygroup/sparrow’s past year of commit activity
    Jupyter Notebook 43 MIT 3 0 0 Updated Jan 31, 2025
  • shepherd-score Public

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

    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 21 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

    coleygroup/shepherd’s past year of commit activity
    Python 47 MIT 2 4 0 Updated Jan 14, 2025
  • coleygroup.github.io Public

    Coley Research Group website

    coleygroup/coleygroup.github.io’s past year of commit activity
    SCSS 1 19 4 1 Updated Jan 13, 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 24 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
View all repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…

Most used topics

Loading…