Mercurial > repos > bgruening > openbabel_spectrophore_search
comparison ob_spectrophore_search.py @ 3:a1db432874e5 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 20:06:43 -0400 |
| parents | 7133973beaf0 |
| children | afd14e10a318 |
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| 2:01b88210c2c6 | 3:a1db432874e5 |
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| 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__" : |