generate_counterexample_typeslines.py
def calc_ligand_dic(lines,ligand_suffix):
	'''
	This function will parse the input list of lines and construct 2 dictionaries
		 1) ligand name -> [docked files with that ligand]
		 2) docked_filename -> crystal_file for that pose
	'''
	data={}
	docked_lookup={}
	for line in lines:
		#1) Getting the crystal ligand file
		ligfile=re.split('--autobox_ligand ',line)[1].split()[0]

		#2) Getting the name of the ligand ** here we assume the ligfile is PATH/<PDBid>_<ligname><LIGSUFFIX>
		ligname=ligfile.split('/')[-1].split(ligand_suffix)[0].split('_')[1]

		#3) Check if ligname in data
		if ligname not in data:
			data[ligname]=[]

		#4) grabbing the docked files
		outfile=re.split('-o ',line)[1].split()[0]

		#5) Adding these files to their corresponding places in the dictionary
		data[ligname].append(outfile)
		docked_lookup[outfile]=ligfile

	return data, docked_lookup

	This function will parse the input list of lines and construct 2 dictionaries
		 1) ligand name -> [docked files with that ligand]
		 2) docked_filename -> crystal_file for that pose
	
This function will parse the input list of lines and construct 2 dictionaries
1) ligand name -> [docked files with that ligand]
2) docked_filename -> crystal_file for that pose
This function will parse the input list of lines and construct 2 dictionaries 1 ) ligand name - > [ docked files with that ligand ] 2 ) docked_filename - > crystal_file for that pose
def calc_ligand_dic(lines,ligand_suffix):
	data={}
	docked_lookup={}
	for line in lines:
		ligfile=re.split('--autobox_ligand ',line)[1].split()[0]
		ligname=ligfile.split('/')[-1].split(ligand_suffix)[0].split('_')[1]
		if ligname not in data:
			data[ligname]=[]
		outfile=re.split('-o ',line)[1].split()[0]
		data[ligname].append(outfile)
		docked_lookup[outfile]=ligfile
	return data, docked_lookup
def calc_ligand_dic ( lines , ligand_suffix ) : data = { } docked_lookup = { } for line in lines : ligfile = re . split ( '--autobox_ligand ' , line ) [ 1 ] . split ( ) [ 0 ] ligname = ligfile . split ( '/' ) [ - 1 ] . split ( ligand_suffix ) [ 0 ] . split ( '_' ) [ 1 ] if ligname not in data : data [ ligname ] = [ ] outfile = re . split ( '-o ' , line ) [ 1 ] . split ( ) [ 0 ] data [ ligname ] . append ( outfile ) docked_lookup [ outfile ] = ligfile return data , docked_lookup
This function will parse the input list of lines and construct 2 dictionaries
1) ligand name -> [docked files with that ligand]
2) docked_filename -> crystal_file for that pose
This function will parse the input list of lines and construct 2 dictionaries 1 ) ligand name - > [ docked files with that ligand ] 2 ) docked_filename - > crystal_file for that pose
'''
	This function will parse the input list of lines and construct 2 dictionaries
		 1) ligand name -> [docked files with that ligand]
		 2) docked_filename -> crystal_file for that pose
	''' #1) Getting the crystal ligand file #2) Getting the name of the ligand ** here we assume the ligfile is PATH/<PDBid>_<ligname><LIGSUFFIX> #3) Check if ligname in data #4) grabbing the docked files #5) Adding these files to their corresponding places in the dictionary
lines
ligand_suffix