Mercurial > repos > marcel > caddsuite_mac10_6
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 |
line wrap: on
line diff
--- 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