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