Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/ProteinCheck.xml @ 10:eda78e0f5df6 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:46:08 -0500 |
parents | 488032d372e1 |
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--- a/CADDSuite-1.6/galaxyconfigs/tools/ProteinCheck.xml Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,34 +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="proteincheck" name="ProteinCheck" version="1.6"> - <description>quality check for proteins structures</description> - <command interpreter="bash"><![CDATA[../../ProteinCheck -#if str( $i ) != '' and str( $i ) != 'None' : - -i "$i" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if -#if str( $bc ) != '' and str( $bc ) != 'None' : - -bc -#end if - | tail -n 5 -]]></command> - <inputs> - <param name="i" optional="false" label="input pdb-file" type="data" format="pdb"/> - <param name="bc" optional="true" label="ignore broken chains" type="boolean" truevalue="true" falsevalue=""/> - </inputs> - <outputs> - <data name="o" format="pdf"/> - </outputs> - <help>Check a given protein structure for the following errors: - * bond-lengths may not be completely senseless (i.e. <0.7 or >2.5 Angstroem) - * each chain may only contain one actual molecule, i.e. there may be no unconnected atoms or fragments. This test is skipped if the above box is checked. - * each atom must have a valid assigned element - * the protein must be protonated (since this is necessary for docking/(re-)scoring). - * 3D coordinates must be present (instead of 2D coordinates; also necessary for docking/(re-)scoring) - * there may be no senseless temperature factors (<1 or >100) - * there may be no sterical clashes between atoms - -A protein structure quality report, containing the results of those tests and a secondary structure prediction, a Ramachandran plot and a temperature factor plot will be generated and saved as a pdf-file.</help> -</tool> \ No newline at end of file