view CADDSuite/galaxyconfigs/tools/MolDepict.xml @ 3:bb26168c5715

Uploaded

<!--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="moldepict" name="MolDepict" version="0.95">
    <description>create structure diagrams</description>
    <command interpreter="bash"><![CDATA[../../MolDepict 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
#if str( $max ) != ''  and str( $max ) != 'None' :
   -max "$max"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
        <param name="max" optional="true" label="Optional: maximal number of pictures (default=60, 0=unlimited)" type="text" area="true" size="1x5" value="60"/>
    </inputs>
    <outputs>
        <data name="o" format="pdf"/>
    </outputs>
    <help>This tool create structure diagrams for small molecules.
Supported input-formats are mol, mol2, sdf, drf.

Output of this tool is one pdf-file containing the structure diagrams for all molecules in the input-file.</help>
</tool>