diff rdock.xml @ 2:0faa03a92843 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/rdock.xml	Fri Aug 26 10:19:49 2016 -0400
@@ -0,0 +1,51 @@
+<tool id="rdock" name="rdock" version="1.0">
+    <description>tail-to-head</description>
+    <command>
+        <![CDATA[ 
+    	cat $inputmol2 > inputmol2.mol2; cat $inputprm | sed "s|RECEPTOR_FILE.*|RECEPTOR_FILE inputmol2.mol2|g" | sed "s|REF_MOL.*|REF_MOL ligand.sd|g" > new.prm; 
+        cp -r $__tool_directory__/tools/rdock/data .;
+        mkdir data/ligands; 
+        cp $inputsd data/ligands/ligand.sd; 
+        LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/rbcavity -r new.prm -was > /tmp/rbcavity.log; 
+		LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/rbdock -r new.prm -p dock.prm -n 100 -i $inputsd -o output_docking_out > /tmp/docking_out.log;
+        PERL5LIB=$__tool_directory__/tools/rdock/lib/ LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/sdsort -n -f'SCORE' output_docking_out.sd > sorted.sd; 
+        PYTHONPATH=/usr/lib/python2.7/dist-packages/ $__tool_directory__/tools/rdock/bin/sdrmsd $inputsd sorted.sd > $output_rdock
+    	]]>
+    </command>
+    <inputs>
+        <param name="inputprm" format="prm" type="data" label="PRM file" />
+        <param name="inputmol2" format="mol2" type="data" label="MOL2 file" />
+        <param name="inputsd" format="sd" type="data" label="SD file" />
+    </inputs>
+    <outputs>
+        <data name="output_rdock" format="data" />
+    </outputs>
+    <tests>
+        <test>
+            <param name="inputprm" value="rdock/1sj0_rdock.prm" />
+            <param name="inputmol2" value="rdock/1sj0_rdock.mol2" />
+            <param name="inputsd" value="rdock/1sj0_ligand.sd" />
+            <output name="output_rdock">
+                <assert_contents>
+                    <has_n_columns n="2" />
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="inputprm" value="rdock/1nem_rdock.prm" />
+            <param name="inputmol2" value="rdock/1nem_rdock.mol2" />
+            <param name="inputsd" value="rdock/1nem_lig.sd" />
+            <output name="output_rdock">
+                <assert_contents>
+                    <has_n_columns n="2" />
+                </assert_contents>
+            </output>
+        </test>
+    </tests>
+    <help>
+        rDock tool
+    </help>
+    <citations>
+        <citation type="doi">doi:10.1371/journal.pcbi.1003571</citation>
+    </citations>
+</tool>