diff PaDEL/temp.dir/padel.xml @ 0:68300206e90d draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PaDEL/temp.dir/padel.xml	Thu Nov 05 02:41:30 2015 -0500
@@ -0,0 +1,25 @@
+<tool id="PaDEL1" name="PaDEL1">
+<description>"PaDEL Descriptor Tool"</description>
+<command interpreter="perl">padel.pl $input $3d $fingerprint $output</command>
+<inputs>
+<param format="txt" name="input" type="data" label="sdf_file"/>
+  <param name="3d" type="select"  label="calculate 3d descriptors">
+	<option value = "0" >NO</option>
+	<option value = "1" >yes</option>
+  </param>
+ <param name="fingerprint" type="select"  label="calculate fingerprints">
+        <option value = "0" >NO</option>
+        <option value = "1" >yes</option>
+ </param>
+                  <!--
+<param name="3d" type="checkbox" label="Include 3D descriptors" description="add 3D descriptor" value="1" default="0" />
+<param name="fingerprint" type="checkbox" label="Include PubChem fingerprints" description="calculate 881 fingerprints" value="1" default="0" />
+-->
+</inputs>
+<outputs>
+<data format="txt" name="output"/> 
+</outputs>
+<help>
+run command with sdf file format only and output file will be in CSV format.
+</help>
+</tool>