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  1. lightweight-registrationlightweight-registrationPublic

    Jupyter Notebook 69 14

  2. EnsemblerEnsemblerPublic

    Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of model…

    Python 52 8

  3. GHOSTGHOSTPublic

    Jupyter Notebook 49 13

  4. overlapping_assaysoverlapping_assaysPublic

    Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

    Jupyter Notebook 35 8

  5. reedsreedsPublic

    This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

    Python 31 9

  6. EquivariantMultipoleGNNEquivariantMultipoleGNNPublic

    Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.

    Jupyter Notebook 29 7

Repositories

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Showing 10 of 42 repositories
  • rinikerlab/lightweight-registration’s past year of commit activity
    Jupyter Notebook 69MIT 14 6 1 UpdatedMar 17, 2025
  • DASH-tree Public

    Partial Charge assignment for Molecular Dynamics

    rinikerlab/DASH-tree’s past year of commit activity
    Python 17MIT 7 0 0 UpdatedFeb 24, 2025
  • amp_qmmm Public
    rinikerlab/amp_qmmm’s past year of commit activity
    Python0MIT0 0 0 UpdatedFeb 19, 2025
  • QM-GNNIS Public

    Graph Neural Network Based Implicit QM Solvent

    rinikerlab/QM-GNNIS’s past year of commit activity
    Jupyter Notebook 3MIT 1 0 0 UpdatedJan 27, 2025
  • rinikerlab/glauconic_acid’s past year of commit activity
    Python00 0 0 UpdatedJan 16, 2025
  • GNNImplicitSolvent Public

    Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

    rinikerlab/GNNImplicitSolvent’s past year of commit activity
    Jupyter Notebook 22MIT-0 1 1 0 UpdatedDec 12, 2024
  • rinikerlab/gromosPlsPls’s past year of commit activity
    C++0GPL-2.0 3 0 0 UpdatedNov 25, 2024
  • gromosXX Public Forked frombiomos/gromosXX

    md++ code

    rinikerlab/gromosXX’s past year of commit activity
    C++0GPL-2.0 6 0 0 UpdatedNov 25, 2024
  • macrocycle-ff-validation Public

    Code and data for the paper "Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents"

    rinikerlab/macrocycle-ff-validation’s past year of commit activity
    Jupyter Notebook 40 0 0 UpdatedNov 8, 2024
  • msms_wrapper Public

    Small python wrapper for the msms program

    rinikerlab/msms_wrapper’s past year of commit activity
    Python 5MIT 1 1 0 UpdatedOct 29, 2024

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