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1
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2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
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3 <tool id="moldepict" name="MolDepict" version="0.95">
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4 <description>create structure diagrams</description>
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5 <command interpreter="bash"><![CDATA[../../MolDepict
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6 #if str( $i ) != '' and str( $i ) != 'None' :
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7 -i "$i"
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8 #end if
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9 #if str( $o ) != '' and str( $o ) != 'None' :
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10 -o "$o"
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11 #end if
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12 #if str( $max ) != '' and str( $max ) != 'None' :
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13 -max "$max"
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14 #end if
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15 | tail -n 5
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16 ]]></command>
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17 <inputs>
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18 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
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19 <param name="max" optional="true" label="Optional: maximal number of pictures (default=60, 0=unlimited)" type="text" area="true" size="1x5" value="60"/>
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20 </inputs>
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21 <outputs>
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22 <data name="o" format="pdf"/>
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23 </outputs>
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24 <help>This tool create structure diagrams for small molecules.
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25 Supported input-formats are mol, mol2, sdf, drf.
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26
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27 Output of this tool is one pdf-file containing the structure diagrams for all molecules in the input-file.</help>
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28 </tool> |
