Mercurial > repos > bgruening > autodock_vina

diff docking.xml @ 8:7a871df65202 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:13:41 -0400
parents 7b2f205b3f68
children 90ea16534012
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line diff
--- a/docking.xml	Wed Oct 02 12:49:30 2019 -0400
+++ b/docking.xml	Tue Jul 28 08:13:41 2020 -0400
@@ -1,9 +1,13 @@
-<tool id="docking" name="VINA Docking" version="0.3.0">
+<tool id="docking" name="VINA Docking" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <macros>
+        <token name="@TOOL_VERSION@">1.1.2</token>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
     <description>tool to perform protein-ligand docking with Autodock Vina</description>
     <requirements>
-        <requirement type="package" version="1.1.2">autodock-vina</requirement>
-        <requirement type="package" version="2.4.1">openbabel</requirement>
-        <requirement type="package" version="20190722">parallel</requirement>
+        <requirement type="package" version="@TOOL_VERSION@">autodock-vina</requirement>
+        <requirement type="package" version="3.1.1">openbabel</requirement>
+        <requirement type="package" version="20200722">parallel</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         #if $ligands.is_of_type("sdf")
@@ -97,7 +101,7 @@
             <param name="ligands" value="input_ligand.pdbqt"/>
             <param name="box" value="box.txt"/>
             <output_collection name="sdf_outputs" type="list" count="1">
-                <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="20"/>
+                <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="1084"/>
             </output_collection>
         </test>
 
@@ -114,10 +118,10 @@
             <param name="size_y" value="10.205999999999996" />
             <param name="size_z" value="15.521999999999991" />
             <param name="seed" value="true" />
-            <param name="seed_value" value="1" />
+            <param name="seed_value" value="8" />
             <param name="exh" value="10" />
             <output_collection name="sdf_outputs" type="list" count="1">
-                <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="20"/>
+                <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="1084"/>
             </output_collection>
         </test>