Mercurial > repos > bgruening > rdock_rbdock

diff rbdock.xml @ 2:bad150d12198 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"
author bgruening
date Fri, 18 Oct 2019 07:09:05 -0400
parents 5f291eef9ef3
children a428230b38f6
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--- a/rbdock.xml	Fri Oct 11 18:35:42 2019 -0400
+++ b/rbdock.xml	Fri Oct 18 07:09:05 2019 -0400
@@ -1,4 +1,4 @@
-<tool id="rdock_rbdock" name="rDock docking" version="0.1.1">
+<tool id="rdock_rbdock" name="rDock docking" version="0.1.2">
     <description>- perform protein-ligand docking with rDock</description>
     <macros>
         <import>rdock_macros.xml</import>
@@ -34,7 +34,7 @@
     <inputs>
         <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/>
         <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/>
-        <param type="data" name="ligands" format="sdf" label="Ligands" help="Ligands in SDF format"/>
+        <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/>
         <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/>
         <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/>
         <param name="score" type="float" optional="true" label="Score filter"