This project will automate the processing of multiple ligands in autodock vina using a python script
It is used in conjunction with autodock vina found here: http://vina.scripps.edu/
It is assumed that the vina.exe program and all required files are stored in C://Program1/TSRI/Vina
The goal of the program is to allow user input of the static variables (see below) followed by running vina.exe iteratively for all ligand files in a particular folder without additional user input.
Required static variables to be pulled from the user are:
#receptor file in .pdbqt format receptor
#ligand file in .pdbqt format ligand
#coordinates in angstroms center_x, center_y, center_z
#dimensions of the search grid in angstroms size_x, size_y, size_z
#number of cpu cores to use cpu
#how hard / accurate the docking calculation is exhaustiveness
#naming of the output file - should apend .pdbqt to the input string out
Optional static variables to be used as inputs #the path and file name of the ligand (for debug purposes only) ligand
#The folder where ligands are stored.