Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate remove_protonation_state.xml @ 8:adc3b24c083f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:19:15 -0400
parents 00263ca6ffb8
children bf4e668b6690
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1 <tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@VERSION@.0">
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2 <description>of every atom</description>
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3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
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4 <macros>
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5 <import>macros.xml</import>
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6 </macros>
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7 <expand macro="requirements"/>
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8 <command detect_errors="aggressive">
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9 <![CDATA[
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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10 python '$__tool_directory__/remove_protonation_state.py'
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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11 -i '$infile'
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12 -o '$outfile'
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13 --iformat '${infile.ext}'
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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14 ]]>
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15 </command>
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16 <inputs>
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17 <expand macro="infile_all_types"/>
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18 </inputs>
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19 <outputs>
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20 <expand macro="output_like_input"/>
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21 </outputs>
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22 <tests>
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23 <test>
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24 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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25 <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" />
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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26 </test>
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27 </tests>
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28 <help>
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29 <![CDATA[
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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30
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31 .. class:: infomark
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33 **What this tool does**
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34
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35 Removes the protonation state of every atom.
0eabdfaef1d1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
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37
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38
0
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39 ]]>
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40 </help>
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41 <expand macro="citations"/>
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42 </tool>