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  1. lightweight-registration lightweight-registration Public

    Jupyter Notebook 63 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 51 9

  3. GHOST GHOST Public

    Jupyter Notebook 48 13

  4. 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 30 8

  5. 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 29 4

  6. EquivariantMultipoleGNN EquivariantMultipoleGNN Public

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

    Jupyter Notebook 28 7

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  • 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 2 0 0 0 Updated Oct 31, 2024
  • msms_wrapper Public

    Small python wrapper for the msms program

    rinikerlab/msms_wrapper’s past year of commit activity
    Python 4 MIT 1 1 0 Updated Oct 29, 2024
  • rinikerlab/lightweight-registration’s past year of commit activity
    Jupyter Notebook 63 MIT 14 7 2 Updated Oct 29, 2024
  • cadd_exercises Public

    Exercises from TeachOpenCADD for the ETH Intro to CADD course

    rinikerlab/cadd_exercises’s past year of commit activity
    Jupyter Notebook 3 0 0 0 Updated Oct 21, 2024
  • TorsionAngularBinStrings Public

    (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.

    rinikerlab/TorsionAngularBinStrings’s past year of commit activity
    Jupyter Notebook 9 MIT 1 0 0 Updated Oct 15, 2024
  • rinikerlab/glauconic_acid’s past year of commit activity
    Python 0 0 0 0 Updated Oct 11, 2024
  • DASH-tree Public

    Partial Charge assignment for Molecular Dynamics

    rinikerlab/DASH-tree’s past year of commit activity
    Python 16 MIT 6 0 0 Updated Aug 19, 2024
  • 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 18 MIT-0 1 0 0 Updated Jun 19, 2024
  • rinikerlab/reeds_protonation_tautomers’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jun 7, 2024
  • C-REMDforFRET Public

    Influence of the fluorophore mobility on distance measurements by gas phase FRET

    rinikerlab/C-REMDforFRET’s past year of commit activity
    Jupyter Notebook 0 MIT-0 0 0 0 Updated Jun 5, 2024

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