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  1. gromacs_scripts gromacs_scripts Public

    Simple scripts for automating some steps of Justin A. Lemkul's tutorial for GMX. Useful mainly for simulations with large series of ligands

    Python 1 1

  2. OpenEye OpenEye Public

    Simple scripts for the automation of long series of virtual screenings and databases preparation: Rocs -> Eon and Fliter-> Flipper-> Omega

    Python 1

  3. vs_ad4_parallel vs_ad4_parallel Public

    Script to run AD4 in VS mode

    Python

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April 2025

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