all.ctrl

# all.ctrl

# Filee containing a list of smiles, seperated by newline characters
SMILES_FILES=./DATA/smiles_all.txt

# NUM_MOLS: Total number of molecules to be processed.
# Must be an integer value.
NUM_MOLS=10000000

# RECEPTOR_LOCATION: The location of the receptor file.
RECEPTOR_LOCATION=./DATA/docking_receptor.pdbqt

# EXHAUSTIVENESS: The exhaustiveness setting for docking methods.
EXHAUSTIVENESS=1

# CENTER_X/Y/Z: Center coordinates for the docking box.
CENTER_X=55.1225
CENTER_Y=21.9145
CENTER_Z=13.013

# SIZE_X/Y/Z: Dimensions of the docking box.
SIZE_X=11.033
SIZE_Y=19.451
SIZE_Z=17.534

# MAX_NUM_JOBS: Maximum number of jobs to be executed in the array for conducting docking calculations.
MAX_NUM_JOBS=999

# Poses of Molecules with a docking score less than this value will be saved, else, to conserve space, the pose file will be deleted. 
DOCKING_SCORE_THRESHOLD=-11.0