Mercurial > repos > bgruening > prepare_ligands_for_docking

comparison ob_prepare_ligands.xml @ 4:de4c80d17527 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:40:43 -0400
parents 06340f46ecb8
children
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3:015ccbd1ad68 4:de4c80d17527
1 <tool id="prepare_ligands_for_docking" name="Prepare ligands for docking" version="@VERSION@.0"> 1 <tool id="prepare_ligands_for_docking" name="Prepare ligands for docking" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>Tool to prepare ligands for docking with tools like Autodock Vina</description> 2 <description>Tool to prepare ligands for docking with tools like Autodock Vina</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token>
5 </macros> 6 </macros>
6 <expand macro="requirements"/> 7 <expand macro="requirements"/>
7 <command detect_errors="aggressive"><![CDATA[ 8 <command detect_errors="aggressive"><![CDATA[
8 mkdir output && obabel -i '${ligands.ext}' -o '$oformat' -O 'output/molecule.$oformat' -m '$ligands' $gen3d -p $ph_value 9 mkdir output && obabel -i '${ligands.ext}' -o '$oformat' -O 'output/molecule.$oformat' -m '$ligands' $gen3d -p $ph_value
9 ]]></command> 10 ]]></command>