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3
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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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5
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3 <tool id="propertymodifier" name="PropertyModifier" version="0.95">
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3
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4 <description>modify molecule property tags</description>
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5 <command interpreter="bash"><![CDATA[../../PropertyModifier
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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( $mode ) != '' and str( $mode ) != 'None' :
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13 -mode "$mode"
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14 #end if
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15 #if str( $name ) != '' and str( $name ) != 'None' :
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16 -name "$name"
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17 #end if
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18 #if str( $value ) != '' and str( $value ) != 'None' :
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19 -value "$value"
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20 #end if
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21 #if str( $new_name ) != '' and str( $new_name ) != 'None' :
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22 -new_name "$new_name"
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23 #end if
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24 | tail -n 5
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25 ]]></command>
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26 <inputs>
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27 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
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28 <param name="mode" optional="false" label="'delete', 'add' or 'rename' properties" type="select">
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29 <option value="add">add</option>
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30 <option value="rename">rename</option>
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31 <option value="delete">delete</option>
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32 </param>
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33 <param name="name" optional="false" label="property name ('all' will erase all properties if in delete-mode)" area="true" type="text" size="1x15"/>
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34 <param name="value" optional="true" label="Optional: property value (in case of prop. adding only)" area="true" type="text" size="1x15"/>
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35 <param name="new_name" optional="true" label="Optional: new property name (in case of renaming only)" area="true" type="text" size="1x15"/>
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3
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36 </inputs>
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37 <outputs>
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38 <data name="o" format="mol2/sdf/drf" format_source="i"/>
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39 </outputs>
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40 <help>With this tools you can add, rename or delete molecule property tags.
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41 These tags can for example contain information about scores, binding-free-energy, IDs or names for the resp. molecule.
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42 The output of this tool is a molecule file in which the desired property tags have been added/renamed/deleted (as chosen).</help>
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43 </tool> |
