Mercurial > repos > bgruening > molecule2gspan
diff mol2gspan.xml @ 1:5f97004c7f57 draft
Uploaded
| author | bgruening |
|---|---|
| date | Tue, 15 Apr 2014 12:44:17 -0400 |
| parents | 18eb78773d87 |
| children | ec22d245d224 |
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--- a/mol2gspan.xml Tue Oct 29 11:15:59 2013 -0400 +++ b/mol2gspan.xml Tue Apr 15 12:44:17 2014 -0400 @@ -1,20 +1,15 @@ -<tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.1"> +<tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.2"> <description>converter</description> <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism> <requirements> <requirement type="package" version="2.3.2">openbabel</requirement> <requirement type="set_environment">MOL2GSPAN_SCRIPT_PATH</requirement> </requirements> - <command> - - #if $infile.ext == 'sdf': - python \$MOL2GSPAN_SCRIPT_PATH/mol2gspan.py --infile $infile --outfile $outfile - - #else: - obabel -i $infile.ext -o sdf $infile ---errorlevel 1 | python \$MOL2GSPAN_SCRIPT_PATH/mol2gspan.py --infile - --outfile $outfile - - #end if - + <command interpreter="python"> + mol2gspan.py + --infile $infile + --outfile $outfile + --format $infile.ext </command> <inputs> <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data"
