Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/galaxyconfigs/tools/MolDepict.xml @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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| 14:55c32b55c2c2 | 15:ac342506cd4e |
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| 1 | |
| 2 <!--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.--> | |
| 3 <tool id="moldepict" name="MolDepict" version="1.5"> | |
| 4 <description>create structure diagrams</description> | |
| 5 <command interpreter="bash"><![CDATA[../../MolDepict | |
| 6 #if str( $i ) != '' and str( $i ) != 'None' : | |
| 7 -i "$i" | |
| 8 #end if | |
| 9 #if str( $o ) != '' and str( $o ) != 'None' : | |
| 10 -o "$o" | |
| 11 #end if | |
| 12 #if str( $max ) != '' and str( $max ) != 'None' : | |
| 13 -max "$max" | |
| 14 #end if | |
| 15 | tail -n 5 | |
| 16 ]]></command> | |
| 17 <inputs> | |
| 18 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/> | |
| 19 <param name="max" optional="true" label="Optional: maximal number of pictures (default=60, 0=unlimited)" type="text" area="true" size="1x5" value="60"/> | |
| 20 </inputs> | |
| 21 <outputs> | |
| 22 <data name="o" format="pdf"/> | |
| 23 </outputs> | |
| 24 <help>This tool create structure diagrams for small molecules. | |
| 25 Supported input-formats are mol, mol2, sdf, drf. | |
| 26 | |
| 27 Output of this tool is one pdf-file containing the structure diagrams for all molecules in the input-file.</help> | |
| 28 </tool> |