Mercurial > repos > bgruening > openbabel_spectrophore_search
changeset 3:40ac75c9936b draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 20:03:04 -0400 |
| parents | ffceb893370f |
| children | 56cd86216277 |
| files | __pycache__/cheminfolib.cpython-36.pyc ob_spectrophore_search.py |
| diffstat | 2 files changed, 1 insertions(+), 1 deletions(-) [+] |
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--- a/ob_spectrophore_search.py Sat May 20 20:00:26 2017 -0400 +++ b/ob_spectrophore_search.py Sat May 20 20:03:04 2017 -0400 @@ -57,7 +57,7 @@ # This sets up the parameters for the Spectrophore generation. Parameters are set to fit those of our standard parsing tool set_parameters(args) - mol = pybel.readfile('sdf', args.target).next() + mol = next(pybel.readfile('sdf', args.target)) target_spectrophore = mol.data["Spectrophores(TM)"].strip().split(', ') # Compute the paired-distance between every molecule in the library and the target distances = Compute_Spectrophores_distance(target_spectrophore, args)