Skip to content

Popular repositories Loading

  1. lightweight-registration lightweight-registration Public

    Jupyter Notebook 66 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 8

  3. GHOST GHOST Public

    Jupyter Notebook 48 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 32 5

  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 30 8

  6. EquivariantMultipoleGNN EquivariantMultipoleGNN Public

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

    Jupyter Notebook 28 7

Repositories

Showing 10 of 41 repositories
  • 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 19 MIT-0 1 0 0 Updated Dec 12, 2024
  • amp_qmmm Public
    rinikerlab/amp_qmmm’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Dec 2, 2024
  • gromosPlsPls Public Forked from biomos/gromosPlsPls
    rinikerlab/gromosPlsPls’s past year of commit activity
    C++ 0 GPL-2.0 3 0 0 Updated Nov 25, 2024
  • gromosXX Public Forked from biomos/gromosXX

    md++ code

    rinikerlab/gromosXX’s past year of commit activity
    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"

    rinikerlab/macrocycle-ff-validation’s past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Nov 8, 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 66 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 10 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

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…