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  1. lightweight-registration lightweight-registration Public

    lwreg is a lightweight registration system for chemical registration and data storage.

    Jupyter Notebook 76 15

  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…

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  3. GHOST GHOST Public

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  4. GNNImplicitSolvent GNNImplicitSolvent Public

    Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

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  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. 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 31 9

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