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Liedl Lab

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  1. surface_analyses surface_analyses Public

    Scores for Hydrophobicity and Charges based on SASAs

    Python 23 5

  2. X-Entropy X-Entropy Public

    This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.

    Python 22 2

  3. TopModel TopModel Public

    A structure checker in python

    Python 18 5

  4. gigist gigist Public

    GPU Implementation of GIST

    C++ 6 7

  5. gisttools gisttools Public

    Post-processing of data generated by the GIST (Grid Inhomogeneous Solvation Theory) action in cpptraj

    Jupyter Notebook 6 4

  6. GetContacts_analysis GetContacts_analysis Public

    Analysis tool for GetContact Frequencies

    Python 3 1

Repositories

Showing 10 of 10 repositories
  • surface_analyses Public

    Scores for Hydrophobicity and Charges based on SASAs

    liedllab/surface_analyses’s past year of commit activity
    Python 23 MIT 5 3 1 Updated Sep 19, 2024
  • gist-tutorial Public

    GIST tutorial aimed at the Living Journal of Computational Molecular Science

    liedllab/gist-tutorial’s past year of commit activity
    TeX 1 1 4 1 Updated Aug 27, 2024
  • TopModel Public

    A structure checker in python

    liedllab/TopModel’s past year of commit activity
    Python 18 MIT 5 1 0 Updated Apr 22, 2024
  • X-Entropy Public

    This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.

    liedllab/X-Entropy’s past year of commit activity
    Python 22 MIT 2 9 0 Updated Feb 2, 2024
  • gigist Public

    GPU Implementation of GIST

    liedllab/gigist’s past year of commit activity
    C++ 6 7 0 0 Updated Nov 7, 2023
  • GetContacts_analysis Public

    Analysis tool for GetContact Frequencies

    liedllab/GetContacts_analysis’s past year of commit activity
    Python 3 MIT 1 0 0 Updated Jul 27, 2023
  • gisttools Public

    Post-processing of data generated by the GIST (Grid Inhomogeneous Solvation Theory) action in cpptraj

    liedllab/gisttools’s past year of commit activity
    Jupyter Notebook 6 GPL-3.0 4 1 0 Updated Jul 19, 2023
  • second-disorder Public

    Python implementation of 1st- and 2nd- order entropies for GIST

    liedllab/second-disorder’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated May 23, 2023
  • md-setup-gist-cross-solvation Public

    Starting structures and parameter files for the paper "Grid Inhomogeneous Solvation Theory for Cross-Solvation in Rigid Solvents"

    liedllab/md-setup-gist-cross-solvation’s past year of commit activity
    1 0 0 0 Updated Apr 13, 2022
  • OCD Public
    liedllab/OCD’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Jun 22, 2021

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