Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.6/galaxyconfigs/tools/InteractionConstraintDefiner.xml @ 17:25a03362403c draft
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| author | marcel |
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| date | Sat, 15 Dec 2012 13:10:41 -0500 |
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| 16:1a24aef40d01 | 17:25a03362403c |
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| 1 | |
| 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.--> | |
| 3 <tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.6"> | |
| 4 <description>define interaction constraint</description> | |
| 5 <command interpreter="bash"><![CDATA[../../InteractionConstraintDefiner | |
| 6 #if str( $res ) != '' and str( $res ) != 'None' : | |
| 7 -res "$res" | |
| 8 #end if | |
| 9 #if str( $ini ) != '' and str( $ini ) != 'None' : | |
| 10 -ini "$ini" | |
| 11 #end if | |
| 12 #if str( $s ) != '' and str( $s ) != 'None' : | |
| 13 -s "$s" | |
| 14 #end if | |
| 15 #if str( $p ) != '' and str( $p ) != 'None' : | |
| 16 -p "$p" | |
| 17 #end if | |
| 18 #if str( $o ) != '' and str( $o ) != 'None' : | |
| 19 -o "$o" | |
| 20 #end if | |
| 21 | tail -n 5 | |
| 22 ]]></command> | |
| 23 <inputs> | |
| 24 <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/> | |
| 25 <param name="res" optional="false" label="residue ID" area="true" type="text" size="1x15"/> | |
| 26 <param name="s" optional="false" label="desired minimal interation (score) between ligand and specified residue(s)" type="text" area="true" size="1x5" value="-2.0"/> | |
| 27 <param name="p" optional="false" label="penalty value" type="text" area="true" size="1x5" value="10"/> | |
| 28 </inputs> | |
| 29 <outputs> | |
| 30 <data name="o" format="ini"/> | |
| 31 </outputs> | |
| 32 <help>This tool allows to define interaction constraints for docking or scoring. | |
| 33 | |
| 34 The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: <chain-ID>:<residue-ID>, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17. | |
| 35 | |
| 36 Output of this tool is a ini-file that contains the desired interaction constraint.</help> | |
| 37 </tool> |