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changeset 3:cf657dae1dca draft default tip

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planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/main/tools/smina/ commit a0d7ab86b86bb764e457767bf8e8bc29868d0cbb
author earlhaminst
date Mon, 10 Mar 2025 23:36:11 +0000
parents 214e001014f7
children
files smina.xml
diffstat 1 files changed, 19 insertions(+), 15 deletions(-) [+]
line wrap: on
line diff
--- a/smina.xml	Mon Mar 03 17:46:43 2025 +0000
+++ b/smina.xml	Mon Mar 10 23:36:11 2025 +0000
@@ -169,26 +169,30 @@
     </outputs>
     <tests>
         <test expect_num_outputs="2">
-            <param name="receptor" value="protein.pdbqt" />
-            <param name="ligand" value="ligand.pdbqt" />
-            <param name="center_x" value="11" />
-            <param name="center_y" value="90.5" />
-            <param name="center_z" value="57.5" />
-            <param name="size_x" value="22" />
-            <param name="size_y" value="24" />
-            <param name="size_z" value="28" />
-            <param name="log" value="True" />
-            <param name="seed" value="1000" />
-            <param name="num_modes" value="5" />
+            <section name="input">
+                <param name="receptor" value="protein.pdbqt" />
+                <param name="ligand" value="ligand.pdbqt" />
+            </section>
+            <section name="search_space">
+                <param name="center_x" value="11" />
+                <param name="center_y" value="90.5" />
+                <param name="center_z" value="57.5" />
+                <param name="size_x" value="22" />
+                <param name="size_y" value="24" />
+                <param name="size_z" value="28" />
+            </section>
+            <section name="output_sect">
+                <param name="log" value="True" />
+            </section>
+            <section name="misc">
+                <param name="seed" value="1000" />
+                <param name="num_modes" value="5" />
+            </section>
             <output name="output" file="ligand_out.pdbqt" />
             <output name="output_log" file="output_smina" />
         </test>
     </tests>
     <help><![CDATA[
-************
-Description
-************
-
 `smina <https://sourceforge.net/projects/smina/>`_ is a fork of `AutoDock Vina <https://autodock-vina.readthedocs.io>`_ that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project.
     ]]></help>
     <citations>