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  1. rdkit rdkit Public

    Forked from rdkit/rdkit

    The official sources for the RDKit library

    HTML

  2. setupFEP setupFEP Public

    Forked from jesperswillem/setupFEP

    Python module to generate .prm files and set up FEP for Q

    Python

  3. 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

  4. DOCK6_Screening_Protocols DOCK6_Screening_Protocols Public

    Forked from rizzolab/DOCK6_Screening_Protocols

    DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University

    Shell

  5. gnina gnina Public

    Forked from gnina/gnina

    A deep learning framework for molecular docking

    C++

  6. Q6 Q6 Public

    Forked from qusers/Q6

    Q6 Repository -- EVB, FEP and LIE simulator.

    Fortran