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  1. FEgrow FEgrow Public

    An Open-Source Molecular Builder and Free Energy Preparation Workflow

    Jupyter Notebook 119 19

  2. QUBEKit QUBEKit Public

    Forked from qubekit/QUBEKit

    Quantum Mechanical Bespoke Force Field Derivation Toolkit

    Python 12 6

  3. QUBEKit-legacy QUBEKit-legacy Public

    Development version of QuBeKit force field derivation software

    Python 5 2

  4. QUBE-SOMD-paper QUBE-SOMD-paper Public

    Jupyter Notebook 4 3

  5. FEP-scripts FEP-scripts Public

    Example set up scripts for free energy calculations with SOMD

    Jupyter Notebook 3

  6. Teaching Teaching Public

    Jupyter Notebook 2

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  • FEgrow Public

    An Open-Source Molecular Builder and Free Energy Preparation Workflow

    cole-group/FEgrow’s past year of commit activity
    Jupyter Notebook 119 MIT 19 9 4 Updated Nov 16, 2024
  • FEgrow_AL_data Public

    Data to reproduce the study "Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease"

    cole-group/FEgrow_AL_data’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 25, 2024
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    Ruby 0 2 0 0 Updated Sep 10, 2024
  • cole-group/FDADrugPropAnalysis’s past year of commit activity
    Jupyter Notebook 0 2 0 1 Updated Aug 8, 2024
  • de-forcefields Public Forked from jthorton/de-forcefields

    Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules

    cole-group/de-forcefields’s past year of commit activity
    Python 1 MIT 2 0 0 Updated Feb 24, 2023
  • FEgrow-linker Public Forked from cole-group/FEgrow

    An Open-Source Molecular Builder and Free Energy Preparation Workflow

    cole-group/FEgrow-linker’s past year of commit activity
    Python 0 MIT 19 0 0 Updated Jan 26, 2023
  • coding-retreat2022 Public

    Progress from the OpenMM-MACE hackathon

    cole-group/coding-retreat2022’s past year of commit activity
    Python 1 MIT 3 0 1 Updated Nov 4, 2022
  • QUBEKit2-data Public Forked from CRingrose94/QUBEKit2Testing

    All relevant information and input files for the testing of QUBEKit 2

    cole-group/QUBEKit2-data’s past year of commit activity
    Jupyter Notebook 0 2 0 0 Updated Jun 23, 2022
  • FEgrow-data Public
    cole-group/FEgrow-data’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated May 10, 2022
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    Jupyter Notebook 2 0 0 0 Updated Feb 16, 2022

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