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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="partialchargescopy" name="PartialChargesCopy" version="0.95">
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4 <description>transfer part. charges between files</description>
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5 <command interpreter="bash"><![CDATA[../../PartialChargesCopy
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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( $chr ) != '' and str( $chr ) != 'None' :
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10 -chr "$chr"
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11 #end if
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12 #if str( $o ) != '' and str( $o ) != 'None' :
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13 -o "$o"
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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 molecule file" type="data" format="mol2/sdf/drf"/>
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19 <param name="chr" optional="false" label="file containing the same molecules as the input file, but with (different) partial charges" type="data" format="mol2"/>
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20 </inputs>
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21 <outputs>
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22 <data name="o" format="mol2" format_source="i"/>
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23 </outputs>
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24 <help>This tool copies partial charges from a given file to the conformations read from a different file.
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25 This can be useful when computing partial charges with external tools, most of which write output as mol2-files *without* support for storing molecular properties. By use of this tool we can thus assign the computed partial charges to the original molecules, thus retaining all properties.</help>
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26 </tool> |
