Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/PocketCutter.xml @ 8:dbb480e39d95 draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:15:46 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/galaxyconfigs/tools/PocketCutter.xml Sat Dec 15 13:15:46 2012 -0500 @@ -0,0 +1,33 @@ + +<!--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.--> +<tool id="pocketcutter" name="PocketCutter" version="1.6"> + <description>cut binding pocket surface</description> + <command interpreter="bash"><![CDATA[../../PocketCutter +#if str( $rec ) != '' and str( $rec ) != 'None' : + -rec "$rec" +#end if +#if str( $rl ) != '' and str( $rl ) != 'None' : + -rl "$rl" +#end if +#if str( $o ) != '' and str( $o ) != 'None' : + -o "$o" +#end if +#if str( $ini ) != '' and str( $ini ) != 'None' : + -ini "$ini" +#end if + | tail -n 5 +]]></command> + <inputs> + <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/> + <param name="rl" optional="true" label="reference ligand" type="data" format="mol2/sdf/drf"/> + <param name="ini" optional="true" label="input ini file" type="data" format="ini"/> + </inputs> + <outputs> + <data name="o" format="mol2/sdf/drf"/> + </outputs> + <help>This tools selects all atoms from a given protein structure that form part of the binding pocket's SES surface. + +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. + +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> +</tool> \ No newline at end of file