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Achievement: QuickdrawAchievement: StarstruckAchievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2
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Pinned

  1. interactive_filtering interactive_filtering Public

    Interactive filtering of predicted ligands from virtual screening, using jupyter widgets

    Jupyter Notebook 5 1

  2. generalized_tempering generalized_tempering Public

    Generalized serial simulated tempering - free energies along any collective variable in OpenMM

    Jupyter Notebook 2 1

  3. nca_jax nca_jax Public

    Neighborhood component analysis (NCA, a type of metric learning) implemented in JAX

    Jupyter Notebook

  4. openmm_gamd openmm_gamd Public

    Gaussian accelerated Molecular Dynamics in OpenMM

    Jupyter Notebook 8 3

  5. sas_mol_surface sas_mol_surface Public

    Some examples demonstrating Solvent-accessible Surfaces (SAS) meshes of proteins + fun rendering with fresnel

    Jupyter Notebook 3 1

  6. cannabinoid1_scra cannabinoid1_scra Public

    rationalising SAR trends using OpenForceField and OpenMM

    Python