|
3
|
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="0.95">
|
|
|
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> |
