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  1. public_binding_free_energy_benchmark public_binding_free_energy_benchmark Public

    Forked from schrodinger/public_binding_free_energy_benchmark

    The public versio

    Python

  2. practical_cheminformatics_tutorials practical_cheminformatics_tutorials Public

    Forked from PatWalters/practical_cheminformatics_tutorials

    Practical Cheminformatics Tutorials

    Jupyter Notebook

  3. chem_tutorial chem_tutorial Public

    Forked from PatWalters/chem_tutorial

    Jupyter Notebook

  4. useful_rdkit_utils useful_rdkit_utils Public

    Forked from PatWalters/useful_rdkit_utils

    Some useful RDKit functions

    Jupyter Notebook

  5. teachopencadd teachopencadd Public

    Forked from volkamerlab/teachopencadd

    TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

    Jupyter Notebook

  6. reeds reeds Public

    Forked from rinikerlab/reeds

    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