diff mordred_descriptors.xml @ 2:d074b0c2b54f draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 7efc367809c29ff5939ea971bd00c69b7f9f5903"

--- a/mordred_descriptors.xml	Tue Jun 04 10:29:10 2019 -0400
+++ b/mordred_descriptors.xml	Wed Nov 06 13:59:30 2019 -0500
@@ -1,7 +1,7 @@
-<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="0.1.0">
+<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="1.2.0">
     <description>with Mordred</description>
     <requirements>
-        <requirement type="package" version="1.1.2">mordred</requirement>
+        <requirement type="package" version="1.2.0">mordred</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         python '$__tool_directory__/mordred_descriptors.py'
@@ -10,6 +10,7 @@
             -o '${output}'
             $header
             $use_3d
+            $smi_col
     ]]></command>
     <inputs>
         <param name="input" format="smi,sdf,inchi" type="data" label="Molecule data"
@@ -18,6 +19,8 @@
             label='Include a header line' help='Include names of the descriptors as the first line in the output file'/>
         <param name='use_3d' type='boolean' truevalue='--3d' falsevalue=''
             label='Calculate 3D descriptors' help='Include 3D as well as 2D descriptors - only valid if an SD-file is selected'/>
+        <param name='smi_col' type='boolean' truevalue='--smiles' falsevalue=''
+            label='Add column with SMILES' help='Add a column to the output file containing SMILES of all compounds'/>
     </inputs>
     <outputs>
         <data name="output" format="tabular" />
@@ -27,12 +30,14 @@
             <param name="input" ftype='sdf' value="10mol.sdf" />
             <param name="header" value="True" />
             <param name="use_3d" value="True" />
+            <param name="smi_col" value="False" />
             <output name="output" ftype='tabular' file="10sdf.tab" />
         </test>
         <test>
             <param name="input" ftype='smi' value="8mol.smi" />
             <param name="header" value="True" />
             <param name="use_3d" value="False" />
+            <param name="smi_col" value="True" />
             <output name="output" ftype='tabular' file="8smi.tab" />
         </test>
     </tests>