Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/galaxyconfigs/tools/MolDepict.xml @ 17:25a03362403c draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:10:41 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/galaxyconfigs/tools/MolDepict.xml Sat Dec 15 13:10:41 2012 -0500 @@ -0,0 +1,28 @@ + +<!--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="1.6"> + <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> \ No newline at end of file