Mercurial > repos > bgruening > sucos_clustering

comparison sucos_cluster.xml @ 5:12725d4b90f3 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:48:16 -0400
parents 334ad24525db
children
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4:791c86130585 5:12725d4b90f3
1 <tool id="sucos_clustering" name="Cluster ligands using SuCOS" version="0.1.1"> 1 <tool id="sucos_clustering" name="Cluster ligands using SuCOS" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>based on the overlap of 3D features</description> 2 <description>based on the overlap of 3D features</description>
3 <macros> 3 <macros>
4 <import>sucos_macros.xml</import> 4 <import>sucos_macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token>
5 </macros> 6 </macros>
6 <expand macro="requirements"> 7 <expand macro="requirements">
7 <requirement type="package" version="1.3.0">scipy</requirement> 8 <requirement type="package" version="1.3.0">scipy</requirement>
8 </expand> 9 </expand>
9 <command detect_errors="exit_code"><![CDATA[ 10 <command detect_errors="exit_code"><![CDATA[
21 </collection> 22 </collection>
22 </outputs> 23 </outputs>
23 <tests> 24 <tests>
24 <test> 25 <test>
25 <param name="input" ftype="sdf" value="sucos_cluster.sdf"/> 26 <param name="input" ftype="sdf" value="sucos_cluster.sdf"/>
26 <output_collection name="clusters" type="list" count="6"> 27 <output_collection name="clusters" type="list" count="8">
27 <element name="cluster1" ftype="sdf" file="cluster1.sdf" compare="sim_size" /> 28 <element name="cluster1" ftype="sdf" file="cluster1.sdf" compare="sim_size" />
28 <element name="cluster2" ftype="sdf" file="cluster2.sdf" compare="sim_size" /> 29 <element name="cluster2" ftype="sdf" file="cluster2.sdf" compare="sim_size" />
29 <element name="cluster3" ftype="sdf" file="cluster3.sdf" compare="sim_size" /> 30 <element name="cluster3" ftype="sdf" file="cluster3.sdf" compare="sim_size" />
30 <element name="cluster4" ftype="sdf" file="cluster4.sdf" compare="sim_size" /> 31 <element name="cluster4" ftype="sdf" file="cluster4.sdf" compare="sim_size" />
31 <element name="cluster5" ftype="sdf" file="cluster5.sdf" compare="sim_size" /> 32 <element name="cluster5" ftype="sdf" file="cluster5.sdf" compare="sim_size" />