Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/galaxyconfigs/tools/ProteinProtonator.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/ProteinProtonator.xml Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,29 +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="proteinprotonator" name="ProteinProtonator" version="1.6"> - <description>protonate protein structures</description> - <command interpreter="bash"><![CDATA[../../ProteinProtonator -#if str( $i ) != '' and str( $i ) != 'None' : - -i "$i" -#end if -#if str( $o ) != '' and str( $o ) != 'None' : - -o "$o" -#end if -#if str( $ph ) != '' and str( $ph ) != 'None' : - -ph "$ph" -#end if - | tail -n 5 -]]></command> - <inputs> - <param name="i" optional="false" label="input file" type="data" format="pdb"/> - <param name="ph" optional="true" label="Optional: pH-value for pH-dep. protonation" type="text" area="true" size="1x5" value="7.0"/> - </inputs> - <outputs> - <data name="o" format="pdb" format_source="i"/> - </outputs> - <help>ProteinProtonator allows you add hydrogens to a protein structure. - -Note that all hydrogen atoms already present in the input file will be ignored. If desired, you can specify a specific pH value, for which protonation is to be done; otherwise a neutral pH will be assumed. - -Output of this tool is one pdb-file containing the input protein structure with added hydrogens atoms.</help> -</tool> \ No newline at end of file