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6
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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="evensplit" name="EvenSplit" version="1.1">
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4 <description>generate splits w/ equal property range</description>
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5 <command interpreter="bash"><![CDATA[../../EvenSplit
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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( $o1 ) != '' and str( $o1 ) != 'None' :
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10 -o1 "$o1"
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11 #end if
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12 #if str( $o2 ) != '' and str( $o2 ) != 'None' :
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13 -o2 "$o2"
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14 #end if
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15 #if str( $prop ) != '' and str( $prop ) != 'None' :
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16 -prop "$prop"
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17 #end if
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18 #if str( $n ) != '' and str( $n ) != 'None' :
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19 -n "$n"
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20 #end if
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21 #if str( $k ) != '' and str( $k ) != 'None' :
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22 -k "$k"
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23 #end if
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24 #if str( $offset ) != '' and str( $offset ) != 'None' :
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25 -offset "$offset"
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26 #end if
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27 | tail -n 5
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28 ]]></command>
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29 <inputs>
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30 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
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31 <param name="prop" optional="false" label="property name" area="true" type="text" size="1x15" value="binding_free_energy"/>
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32 <param name="n" optional="true" label="Optional: max. number of compounds to use from input file" type="text" area="true" size="1x5" value=""/>
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33 <param name="k" optional="true" label="Optional: extract each k'th compound to 2nd output file" type="text" area="true" size="1x5" value="2"/>
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34 <param name="offset" optional="true" label="Optional: offset; extract each (i+offset)%k == 0 to 2nd output file" type="text" area="true" size="1x5" value="0"/>
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35 </inputs>
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36 <outputs>
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37 <data name="o1" format="mol2/sdf/drf" format_source="i"/>
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38 <data name="o2" format="mol2/sdf/drf" format_source="i"/>
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39 </outputs>
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40 <help>This tool splits a molecule file into two subsets in such a way that each of them convers an equal range of a property. The property with respect to which this is to be done should be specified with '-prop'.</help>
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41 </tool> |
