| Previous changeset 2:bb3dc83ac131 (2017-05-20) Next changeset 4:5004fcfb80bf (2017-05-24) |
|
Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196 |
|
modified:
__pycache__/cheminfolib.cpython-36.pyc ob_spectrophore_search.py |
| b |
| diff -r bb3dc83ac131 -r 70b19c4e4eff __pycache__/cheminfolib.cpython-36.pyc |
| b |
| Binary file __pycache__/cheminfolib.cpython-36.pyc has changed |
| b |
| diff -r bb3dc83ac131 -r 70b19c4e4eff ob_spectrophore_search.py --- a/ob_spectrophore_search.py Sat May 20 20:03:09 2017 -0400 +++ b/ob_spectrophore_search.py Sat May 20 20:05:27 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) |