Mercurial > repos > bgruening > sucos_clustering
comparison sucos_cluster.xml @ 5:12725d4b90f3 draft
"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" /> |