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comparison modify/remove_protonation_state.xml @ 2:125da3a296ca draft default tip

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author bgruening
date Wed, 15 Jul 2015 12:13:08 -0400
parents 527ecd2fc500
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1:b52872a1755a 2:125da3a296ca
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 </requirements> 6 </requirements>
7 <command interpreter='python'> 7 <command interpreter='python'>
8 <![CDATA[
8 remove_protonation_state.py 9 remove_protonation_state.py
9 -i $infile 10 -i $infile
10 -o $outfile 11 -o $outfile
11 --iformat "${infile.ext}" 12 --iformat "${infile.ext}"
12 2>&#38;1 13 2>&1
14 ]]>
13 </command> 15 </command>
14 <inputs> 16 <inputs>
15 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> 17 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/>
16 </inputs> 18 </inputs>
17 <outputs> 19 <outputs>
20 <tests> 22 <tests>
21 <test> 23 <test>
22 </test> 24 </test>
23 </tests> 25 </tests>
24 <help> 26 <help>
27 <![CDATA[
25 28
26 .. class:: infomark 29 .. class:: infomark
27 30
28 **What this tool does** 31 **What this tool does**
29 32
37 40
38 `Open Babel`_ 41 `Open Babel`_
39 42
40 .. _Open Babel: http://openbabel.org/wiki/Main_Page 43 .. _Open Babel: http://openbabel.org/wiki/Main_Page
41 44
45 ]]>
42 </help> 46 </help>
43 </tool> 47 </tool>