<commit_before>#! /usr/bin/env python
""" 
    Routines to performe virtual screening
    These routines were developed by:
    <NAME> - <EMAIL> / <EMAIL>  
    <NAME>  - <EMAIL> / <EMAIL> 
"""


import vina
import ConfigParser as configparser

def main():
	config = configparser.ConfigParser()
	config.read('config.ini')

	all_receptor = vina.get_files_pdbqt(config.get('DEFAULT', 'pdbqt_receptor_path'))
	for receptor in all_receptor:
		print receptor
	vina.run_docking(config.get('VINA', 'vina_program'), 
		config.get('VINA', 'config_file'), 
		receptor, 
		config.get('DEFAULT', 'pdbqt_ligand_path'),
		config.get('DEFAULT', 'path_save_structure'),
		config.get('DEFAULT', 'path_save_log')
		) 

main()<commit_msg>Fixed to run N receptores<commit_after>#! /usr/bin/env python
""" 
    Routines to performe virtual screening
    These routines were developed by:
    <NAME> - <EMAIL> / <EMAIL>  
    <NAME>  - <EMAIL> / <EMAIL> 
"""


import vina
import ConfigParser as configparser

def main():
	config = configparser.ConfigParser()
	config.read('config.ini')

	all_receptor = vina.get_files_pdbqt(config.get('DEFAULT', 'pdbqt_receptor_path'))
	for receptor in all_receptor:
		print receptor
		vina.run_docking(config.get('VINA', 'vina_program'), 
			config.get('VINA', 'config_file'), 
			receptor, 
			config.get('DEFAULT', 'pdbqt_ligand_path'),
			config.get('DEFAULT', 'path_save_structure'),
			config.get('DEFAULT', 'path_save_log')
			) 

main()
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{'dir': 'git-commits-cleaned', 'id': '746869', 'n_tokens_mistral': 562, 'n_tokens_neox': 506, 'n_words': 105}