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  1. NISE NISE Public

    Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x

    Jupyter Notebook 33 9

  2. LASErMPNN LASErMPNN Public

    All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN

    Python 29 9

  3. design_tools design_tools Public

    Jupyter Notebook 3 1

  4. bunsalyze bunsalyze Public

    Rigorously counts buried polar unsatisfied atoms in protein-ligand complex structures.

    Python 1 1

  5. open_complex_emin open_complex_emin Public

    Protein-Ligand Complex Fixed Backbone Energy Minimization with OpenMM

    Python 1

  6. Voxelization-Tools Voxelization-Tools Public

    Python

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