Mercurial > repos > bgruening > openbabel_remove_protonation_state
changeset 11:5dc2a6cd6da1 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
| author | bgruening |
|---|---|
| date | Thu, 09 Apr 2020 10:11:55 -0400 |
| parents | 612c134546a2 |
| children | bf4e668b6690 |
| files | macros.xml ob_filter.py |
| diffstat | 2 files changed, 3 insertions(+), 3 deletions(-) [+] |
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--- a/macros.xml Wed Mar 25 16:51:33 2020 -0400 +++ b/macros.xml Thu Apr 09 10:11:55 2020 -0400 @@ -1,5 +1,5 @@ <macros> - <token name="@VERSION@">2.4.2.1</token> + <token name="@VERSION@">2.4.2.2</token> <xml name="requirements"> <requirements>
--- a/ob_filter.py Wed Mar 25 16:51:33 2020 -0400 +++ b/ob_filter.py Thu Apr 09 10:11:55 2020 -0400 @@ -40,7 +40,7 @@ for mol in pybel.readfile('sdf', args.input): for key, elem in filters.items(): # map the short description to the larger metadata names stored in the sdf file - property = cheminfolib.ColumnNames[key] + property = cheminfolib.ColumnNames.get(key, key) min = elem[0] max = elem[1] if float(mol.data[property]) >= float(min) and float(mol.data[property]) <= float(max): @@ -113,7 +113,7 @@ # Check if the sdf file contains all of the required metadata to invoke the precalculation filtering mol = next(pybel.readfile('sdf', args.input)) for key, elem in filters.items(): - property = cheminfolib.ColumnNames[key] + property = cheminfolib.ColumnNames.get(key, key) if not property in mol.data: break else: