Popular repositories Loading

1. lightweight-registration lightweight-registration Public

   Jupyter Notebook 65 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