Mercurial > repos > bgruening > rdock_rbdock

comparison 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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1:5f291eef9ef3 2:bad150d12198
1 <tool id="rdock_rbdock" name="rDock docking" version="0.1.1"> 1 <tool id="rdock_rbdock" name="rDock docking" version="0.1.2">
2 <description>- perform protein-ligand docking with rDock</description> 2 <description>- perform protein-ligand docking with rDock</description>
3 <macros> 3 <macros>
4 <import>rdock_macros.xml</import> 4 <import>rdock_macros.xml</import>
5 </macros> 5 </macros>
6 <expand macro="requirements"/> 6 <expand macro="requirements"/>
32 </configfiles> 32 </configfiles>
33 33
34 <inputs> 34 <inputs>
35 <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/> 35 <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/>
36 <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/> 36 <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/>
37 <param type="data" name="ligands" format="sdf" label="Ligands" help="Ligands in SDF format"/> 37 <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/>
38 <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/> 38 <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/>
39 <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/> 39 <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/>
40 <param name="score" type="float" optional="true" label="Score filter" 40 <param name="score" type="float" optional="true" label="Score filter"
41 help="Exclude poses with score greater than this value"/> 41 help="Exclude poses with score greater than this value"/>
42 <param name="nscore" type="float" optional="true" label="Normalised score filter" 42 <param name="nscore" type="float" optional="true" label="Normalised score filter"