|
17
|
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> |
