Mercurial > repos > bgruening > openmg
annotate openmg.xml @ 2:beaac0e14c00 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
| author | bgruening |
|---|---|
| date | Tue, 07 May 2019 13:39:24 -0400 |
| parents | 8d2b075966d6 |
| children | 473a07404e83 |
| rev | line source |
|---|---|
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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1 <tool id="ctb_openmg" name="Open Molecule Generator" version="0.2"> |
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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2 <description>- exhaustive generation of chemical structures</description> |
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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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3 <requirements> |
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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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4 <requirement type="package" version="0.1">openmg</requirement> |
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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5 <requirement type="package">java-jdk</requirement> |
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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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6 </requirements> |
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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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7 <command detect_errors="aggressive"> |
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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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8 <![CDATA[ |
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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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9 openmg |
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8d2b075966d6
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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10 -ec '$ec' |
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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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11 #if $fr: |
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8d2b075966d6
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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12 -fr '$sdf_outfile' |
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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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13 #end if |
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8d2b075966d6
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
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14 -o '$outfile' |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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15 ]]> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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16 </command> |
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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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17 <inputs> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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18 <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated" |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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19 help="e.g. C2H5NO2"/> |
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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20 <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed (single or multiple) substructure(s)' |
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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21 help="In the case of multiple substructures, they must be non-overlapping" /> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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changeset
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22 </inputs> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
diff
changeset
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23 <outputs> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
diff
changeset
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24 <data format="sdf" name="outfile" /> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
diff
changeset
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25 <data format="sdf" name="sdf_outfile"> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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26 <filter>fr is True</filter> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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27 </data> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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changeset
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28 </outputs> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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29 <tests> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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30 <test> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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31 <param name="ec" value="C6H6"/> |
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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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32 <output name="outfile" file="openmg_results.sdf" lines_diff="440"/> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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33 </test> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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34 </tests> |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
bgruening
parents:
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35 <help> |
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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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36 <![CDATA[ |
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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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37 .. class:: infomark |
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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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38 |
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a3a3fcecae1c
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit f7082d13bcea600e5a422d85f71d8164d1b9936b
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39 **What this tool does** |
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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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40 |
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beaac0e14c00
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openmg commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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41 Takes an molecular formula (such as C6H6, C2H5NO2) and returns all possible structures with this elemental composition. |
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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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42 |
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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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43 ]]> |
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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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44 </help> |
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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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45 <citations> |
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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> |
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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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47 </citations> |
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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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48 </tool> |