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comparison modify/ob_genProp.xml @ 10:cc63a42fd22e

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Uploaded
author bgruening
date Sat, 25 May 2013 12:54:40 -0400
parents 12822efbd4a4
children ec87a42dccec
comparison
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9:d051544e94da 10:cc63a42fd22e
1 <tool id="ob_genProp" name="Compute physico-chemical properties" version="1.0"> 1 <tool id="ob_genProp" name="Compute physico-chemical properties" version="1.0">
2 <description>for a set of molecules</description> 2 <description>for a set of molecules</description>
3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> 3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" 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="package" version="0.1">cheminfolib</requirement>
6 </requirements> 7 </requirements>
7 <command interpreter="python"> 8 <command interpreter="python">
8 ob_genProp.py 9 ob_genProp.py
9 -i "${infile}" 10 -i "${infile}"
10 --iformat "${infile.ext}" 11 --iformat "${infile.ext}"