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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="pocketcutter" name="PocketCutter" version="1.6">
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4 <description>cut binding pocket surface</description>
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5 <command interpreter="bash"><![CDATA[../../PocketCutter
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6 #if str( $rec ) != '' and str( $rec ) != 'None' :
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7 -rec "$rec"
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8 #end if
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9 #if str( $rl ) != '' and str( $rl ) != 'None' :
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10 -rl "$rl"
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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 #if str( $ini ) != '' and str( $ini ) != 'None' :
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16 -ini "$ini"
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17 #end if
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18 | tail -n 5
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19 ]]></command>
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20 <inputs>
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21 <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
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22 <param name="rl" optional="true" label="reference ligand" type="data" format="mol2/sdf/drf"/>
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23 <param name="ini" optional="true" label="input ini file" type="data" format="ini"/>
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24 </inputs>
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25 <outputs>
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26 <data name="o" format="mol2/sdf/drf"/>
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27 </outputs>
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28 <help>This tools selects all atoms from a given protein structure that form part of the binding pocket's SES surface.
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29
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30 The location and size of the binding pocket can be obtained from either a given reference ligand or an ini file that contains a description as generated by the PocketDetector tool, or both.
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31
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32 The output of this tool is a molecule file that contain just the selected surface atoms and can be used e.g. with SurfaceMatcher.</help>
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33 </tool> |
