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  1. CHAPERONg CHAPERONg Public

    CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses

    Shell 26 2

  2. average_gmxtraj_data average_gmxtraj_data Public

    A python script that takes in multiple xvg plots and generates two new files: an average plot and a mean-std lookup table

    Python

  3. custom_split_SDfile custom_split_SDfile Public

    A python code that splits a huge compound library in .SD/.SDF format into user-defined smaller sub-libraries.Part of an ongoing much bigger project.

    Python

  4. SDF_Redundancy_Eliminator SDF_Redundancy_Eliminator Public

    A python code to remove redundant ligands in a .SD/.SDF compound library. Part of an ongoing much bigger project.

    Python 1