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  1. 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…

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  2. GHOST GHOST Public

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  3. EquivariantMultipoleGNN EquivariantMultipoleGNN Public

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

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  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 27 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".

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  6. lightweight-registration lightweight-registration Public

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