comparison ob_spectrophore_search.py @ 3:9e653f5c1996 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196
author bgruening
date Sat, 20 May 2017 20:04:47 -0400
parents edb576416262
children 1c66bf08f687
comparison
equal deleted inserted replaced
2:bfe10946b691 3:9e653f5c1996
55 """ 55 """
56 args = parse_command_line() 56 args = parse_command_line()
57 # This sets up the parameters for the Spectrophore generation. Parameters are set to fit those of our standard parsing tool 57 # This sets up the parameters for the Spectrophore generation. Parameters are set to fit those of our standard parsing tool
58 set_parameters(args) 58 set_parameters(args)
59 59
60 mol = pybel.readfile('sdf', args.target).next() 60 mol = next(pybel.readfile('sdf', args.target))
61 target_spectrophore = mol.data["Spectrophores(TM)"].strip().split(', ') 61 target_spectrophore = mol.data["Spectrophores(TM)"].strip().split(', ')
62 # Compute the paired-distance between every molecule in the library and the target 62 # Compute the paired-distance between every molecule in the library and the target
63 distances = Compute_Spectrophores_distance(target_spectrophore, args) 63 distances = Compute_Spectrophores_distance(target_spectrophore, args)
64 64
65 if __name__ == "__main__" : 65 if __name__ == "__main__" :