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annotate openmg.xml @ 1:8d2b075966d6 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
author bgruening
date Sat, 20 May 2017 12:41:05 -0400
parents a3a3fcecae1c
children beaac0e14c00
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a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
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1 <tool id="ctb_openmg" name="Open Molecule Generator" version="0.1">
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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2 <description>Exhaustive generation of chemical structures</description>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
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3 <requirements>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
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4 <requirement type="package" version="0.1">openmg</requirement>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
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5 </requirements>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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6 <command detect_errors="aggressive">
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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7 <![CDATA[
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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8 openmg
1
8d2b075966d6 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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9 -ec '$ec'
0
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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10 #if $fr:
1
8d2b075966d6 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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11 -fr '$sdf_outfile'
0
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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12 #end if
1
8d2b075966d6 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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13 -o '$outfile'
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a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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14 ]]>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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15 </command>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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16 <inputs>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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17 <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated"
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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18 help="e.g. C2H5NO2"/>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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19 <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed one or multiple substructures'
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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20 help="In the case of multiple substructures, they have to be non-overlapping" />
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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21 </inputs>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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22 <outputs>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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23 <data format="sdf" name="outfile" />
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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24 <data format="sdf" name="sdf_outfile">
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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25 <filter>fr is True</filter>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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26 </data>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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27 </outputs>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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28 <tests>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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29 <test>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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30 <param name="ec" value="C6H6"/>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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31 <output name="outfile" file="openmg_results.sdf" lines_diff="440"/>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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32 </test>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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33 </tests>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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34 <help>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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35 <![CDATA[
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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36 .. class:: infomark
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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37
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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38 **What this tool does**
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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39
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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40 Open Molecule Generator - an exhaustive generation of chemical structures
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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41
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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42
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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43 ]]>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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44 </help>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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45 <citations>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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46 <citation type="doi">10.1186/1758-2946-4-21</citation>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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47 </citations>
a3a3fcecae1c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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48 </tool>