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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="propertyplotter" name="PropertyPlotter" version="0.95">
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4 <description>plot molecule properties</description>
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5 <command interpreter="bash"><![CDATA[../../PropertyPlotter
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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( $p1 ) != '' and str( $p1 ) != 'None' :
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10 -p1 "$p1"
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11 #end if
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12 #if str( $p2 ) != '' and str( $p2 ) != 'None' :
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13 -p2 "$p2"
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14 #end if
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15 #if str( $o ) != '' and str( $o ) != 'None' :
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16 -o "$o"
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17 #end if
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18 -quiet
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19 | tail -n 5
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20 ]]></command>
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21 <inputs>
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22 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
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23 <param name="p1" optional="false" label="name of property 1" area="true" type="text" size="1x15"/>
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24 <param name="p2" optional="true" label="Optional: name of property 2" area="true" type="text" size="1x15"/>
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25 </inputs>
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26 <outputs>
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27 <data name="o" format="png"/>
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28 </outputs>
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29 <help>PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags.
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30
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31 In case you want to create a scatter-plot, specify the name of both property-tags to be used with '-p1' and '-p2'. If you want to generate a distribution plot, just specify '-p1'.
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32 The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
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33
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34 The output of this tool is a plot in form of an eps or png-file (as chosen).</help>
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35 </tool> |
