diff CADDSuite-1.6/galaxyconfigs/tools/MolCombine.xml @ 10:eda78e0f5df6 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
children
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--- a/CADDSuite-1.6/galaxyconfigs/tools/MolCombine.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,49 +0,0 @@
-
-<!--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="molcombine" name="MolCombine" version="1.6">
-    <description>combine molecular files</description>
-    <command interpreter="bash"><![CDATA[../../MolCombine 
-#if str( $i1 ) != ''  and str( $i1 ) != 'None' :
-   -i1 "$i1"
-#end if
-#if str( $i2 ) != ''  and str( $i2 ) != 'None' :
-   -i2 "$i2"
-#end if
-#if str( $mode ) != ''  and str( $mode ) != 'None' :
-   -mode "$mode"
-#end if
-#if str( $o ) != ''  and str( $o ) != 'None' :
-   -o "$o"
-#end if
-#if str( $ignH ) != ''  and str( $ignH ) != 'None' :
-   -ignH
-#end if
-#if str( $replace_prop ) != ''  and str( $replace_prop ) != 'None' :
-   -replace_prop
-#end if
-#if str( $rm ) != ''  and str( $rm ) != 'None' :
-   -rm
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i1" optional="false" label="input molecule file A" type="data" format="mol2/sdf/drf"/>
-        <param name="i2" optional="false" label="input molecule file B" type="data" format="mol2/sdf/drf"/>
-        <param name="mode" optional="false" label="'intersection', 'union' or 'b_not_a'" type="select">
-            <option value="intersection">intersection</option>
-            <option value="union">union</option>
-            <option value="b_not_a">b_not_a</option>
-        </param>
-        <param name="ignH" optional="true" label="ignore hydrogens, i.e. match molecules to any protonation state." type="boolean" truevalue="true" falsevalue="" checked="true"/>
-        <param name="replace_prop" optional="true" label="replace properties from file 1 w/ those from file 2" type="boolean" truevalue="true" falsevalue=""/>
-        <param name="rm" optional="true" label="remove input files when finished" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="o" format="mol2/sdf/drf" format_source="i1"/>
-    </outputs>
-    <help>This tool generates the intersection or union of two given chemical files. Property-tags of molecules that appear in both input files are automatically merged.
-
-If you want to match molecules regardless of their protonation state, use option '-ignH'.
-
-Output of this tool is a file containing the union resp. intersection of all molecules of input A and B.</help>
-</tool>
\ No newline at end of file