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  1. lightweight-registration lightweight-registration Public

    Jupyter Notebook 70 14

  2. Ensembler Ensembler Public

    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. GHOST GHOST Public

    Jupyter Notebook 49 13

  4. overlapping_assays overlapping_assays Public

    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. reeds reeds Public

    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. EquivariantMultipoleGNN EquivariantMultipoleGNN Public

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

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  • Jupyter Notebook 70 MIT 14 6 1 Updated Mar 20, 2025
  • DASH-tree Public

    Partial Charge assignment for Molecular Dynamics

    Python 19 MIT 7 0 0 Updated Feb 24, 2025
  • amp_qmmm Public
    Python 0 MIT 0 0 0 Updated Feb 19, 2025
  • QM-GNNIS Public

    Graph Neural Network Based Implicit QM Solvent

    Jupyter Notebook 3 MIT 1 0 0 Updated Jan 27, 2025
  • Python 0 0 0 0 Updated Jan 16, 2025
  • GNNImplicitSolvent Public

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

    Jupyter Notebook 22 MIT-0 1 1 0 Updated Dec 12, 2024
  • gromosPlsPls Public Forked from biomos/gromosPlsPls
    C++ 0 GPL-2.0 3 0 0 Updated Nov 25, 2024
  • gromosXX Public Forked from biomos/gromosXX

    md++ code

    C++ 0 GPL-2.0 6 0 0 Updated Nov 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"

    Jupyter Notebook 4 0 0 0 Updated Nov 8, 2024
  • msms_wrapper Public

    Small python wrapper for the msms program

    Python 5 MIT 1 1 0 Updated Oct 29, 2024

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