Mercurial > repos > bgruening > sucos_docking_scoring
comparison sucos.xml @ 1:2e67eea82ff7 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
| author | bgruening |
|---|---|
| date | Fri, 11 Oct 2019 18:26:43 -0400 |
| parents | f8f53668d5a2 |
| children | fe318c648502 |
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| 0:f8f53668d5a2 | 1:2e67eea82ff7 |
|---|---|
| 1 <tool id="sucos_docking_scoring" name="Score docked poses using SuCOS" version="0.1"> | 1 <tool id="sucos_docking_scoring" name="Score docked poses using SuCOS" version="0.1.1"> |
| 2 <description>- compare shape and feature overlap of docked ligand poses to a reference molecule</description> | 2 <description>- compare shape and feature overlap of docked ligand poses to a reference molecule</description> |
| 3 <macros> | 3 <macros> |
| 4 <import>sucos_macros.xml</import> | 4 <import>sucos_macros.xml</import> |
| 5 </macros> | 5 </macros> |
| 6 <expand macro="requirements"/> | 6 <expand macro="requirements"/> |
| 7 <command detect_errors="aggressive"><![CDATA[ | 7 <command detect_errors="exit_code"><![CDATA[ |
| 8 python '$__tool_directory__/sucos.py' | 8 python '$__tool_directory__/sucos.py' |
| 9 -i '$input' | 9 -i '$input' |
| 10 -r '$refmol' | 10 -r '$refmol' |
| 11 -o '$output' | 11 -o '$output' |
| 12 --refmol-format mol | 12 --refmol-format mol |