diff CADDSuite-1.6/galaxyconfigs/tools/PDBCutter.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/PDBCutter.xml	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,59 +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="pdbcutter" name="PDBCutter" version="1.6">
-    <description>separate ligand and receptor</description>
-    <command interpreter="bash"><![CDATA[../../PDBCutter 
-#if str( $i ) != ''  and str( $i ) != 'None' :
-   -i "$i"
-#end if
-#if str( $rec ) != ''  and str( $rec ) != 'None' :
-   -rec "$rec"
-#end if
-#if str( $lig ) != ''  and str( $lig ) != 'None' :
-   -lig "$lig"
-#end if
-#if str( $lig_chain ) != ''  and str( $lig_chain ) != 'None' :
-   -lig_chain "$lig_chain"
-#end if
-#if str( $lig_name ) != ''  and str( $lig_name ) != 'None' :
-   -lig_name "$lig_name"
-#end if
-#if str( $rm_ch ) != ''  and str( $rm_ch ) != 'None' :
-   -rm_ch "$rm_ch"
-#end if
-#if str( $id ) != ''  and str( $id ) != 'None' :
-   -id "$id"
-#end if
-#if str( $p ) != ''  and str( $p ) != 'None' :
-   -p "$p"
-#end if
-#if str( $rm_res ) != ''  and str( $rm_res ) != 'None' :
-   -rm_res "$rm_res"
-#end if
-#if str( $auto ) != ''  and str( $auto ) != 'None' :
-   -auto
-#end if
- | tail -n 5
-]]></command>
-    <inputs>
-        <param name="i" optional="false" label="input pdb-file" type="data" format="pdb"/>
-        <param name="lig_chain" optional="false" label="chain-name of ligand" area="true" type="text" size="1x15"/>
-        <param name="lig_name" optional="false" label="ligand name" area="true" type="text" size="1x15"/>
-        <param name="rm_ch" optional="true" label="Optional: protein chains that are to be deleted" area="true" type="text" size="1x15"/>
-        <param name="id" optional="true" label="Optional: PDB ID for download of ligand as sdf from PDB server, if desired" area="true" type="text" size="1x15"/>
-        <param name="p" optional="true" label="Optional: proxy for ligand download, if required" area="true" type="text" size="1x15"/>
-        <param name="rm_res" optional="true" label="Optional: pdb-residues that are to be deleted (e.g. water or ions)" area="true" type="text" size="1x15"/>
-        <param name="auto" optional="true" label="extract largest heterosystem as ligand (ignore specified lig. def.)" type="boolean" truevalue="true" falsevalue=""/>
-    </inputs>
-    <outputs>
-        <data name="rec" format="pdb"/>
-        <data name="lig" format="pdb"/>
-    </outputs>
-    <help>This tool splits a given pdb-file into two files containing receptor and reference ligand, respectively.
-
-The name of the reference ligand (exactly as it appears in the pdb-file) and the name of its chain need to be specified by '-lig_name' and '-lig_chain'.
-If desired, the correct topology of the reference ligand can be downloaded by this tool from the Protein Data Bank as an sd-file and stored in the specified ligand output file.
-Optionally, chains (e.g. in case of multimers) or pdb-residues (e.g. water or ions) that you don't need can be deleted from the receptor. In this case, specify their names with '-rm_ch' or '-rm_res'.
-
-Output of this tool is one pdb-file containing the receptor-structure, i.e. the protein w/o reference ligand and w/o undesired chains/residues (if any were specified), and one file containing the reference ligand.</help>
-</tool>
\ No newline at end of file