Pinned Loading

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 9 5

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