Mercurial > repos > bgruening > molecule2gspan

comparison mol2gspan.xml @ 2:ec22d245d224 draft default tip

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author bgruening
date Thu, 17 Apr 2014 08:46:52 -0400
parents 5f97004c7f57
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1:5f97004c7f57 2:ec22d245d224
1 <tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.2"> 1 <tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.2">
2 <description>converter</description> 2 <description>converter</description>
3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism> 3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism>
4 <requirements> 4 <requirements>
5 <requirement type="package" version="2.3.2">openbabel</requirement> 5 <requirement type="package" version="2.3.2">openbabel</requirement>
6 <requirement type="set_environment">MOL2GSPAN_SCRIPT_PATH</requirement>
7 </requirements> 6 </requirements>
7 <xml name="stdio">
8 <stdio>
9 <exit_code range="1:" />
10 <exit_code range=":-1" />
11 <regex match="Error" />
12 <regex match="Exception" />
13 </stdio>
14 </xml>
8 <command interpreter="python"> 15 <command interpreter="python">
9 mol2gspan.py 16 mol2gspan.py
10 --infile $infile 17 --infile $infile
11 --outfile $outfile 18 --outfile $outfile
12 --format $infile.ext 19 --format $infile.ext