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hts_largescaledocking's Introduction

High-Throughput-Simulation

HTD is a wrapper for High Throughput Docking on Beluga

Installation:

  • Create a python3 virtual environment, provide the path in job.sh as indicated
  • Install the necessary libraries, including: Pandas, Numpy
  • Install FlexAID, change the path in utility.pl
  • Install Process_Ligand, change the path in smile_gen.pl

Run:

  • An example available in cmd.sh
  • Adjust the parameters in job.sh
$ sbatch job.sh

This will create the top_CF_#.txt, epoche_log_#.csv and only keeps the final top pdb files.

-- Author: Padideh Nouri

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