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USAGE_COLLECT-RESULT-SCRIPT.md

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Collecting Results using a Python script

Important: this step is not mandatory for reproducibility purposes.

Every program execution of AutoDock-Aurora and AutoDock-GPU produce a *.dlg file.

Such file contains the predicted molecular poses as well the program's runtime information.

The Python script collect_results_dlg.py:

  • Automates the extraction of the docking runtimes from all *.dlg files within a given folder
  • Collects and organizes these runtimes into excel files

Instructions

Assuming that the resulting *.dlg files from executing AutoDock-Aurora (following the instructions given in this repository) are stored within a folder called results_aurora.

For collecting the docking runtimes, proceed as follows:

  1. Make sure the results_aurora folder contains only *.dlg files (otherwise the script fails)

  2. Run the script specifying the folder containing the *.dlg files: python3 collect_results_dlg.py results_aurora/

  3. Proceed similarly when collecting results from AutoDock-GPU's executions