comparison CADDSuite-1.6/galaxyconfigs/tools/MolDepict.xml @ 8:dbb480e39d95 draft

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author marcel
date Sat, 15 Dec 2012 13:15:46 -0500
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7:bfab27640f5e 8:dbb480e39d95
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="1.6">
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>