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  1. AutoDockVina_BatchDocking AutoDockVina_BatchDocking Public

    A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.

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  2. gromacs-sasa-script gromacs-sasa-script Public

    Bash script for SASA calculation using GROMACS

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