Mercurial > repos > bgruening > autodock_vina_prepare_box
comparison prepare_box.xml @ 4:ad35eaa204ea draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:16:17 -0400 |
| parents | 908880455b2d |
| children | 668c60aa4799 |
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| 3:908880455b2d | 4:ad35eaa204ea |
|---|---|
| 1 <tool id="prepare_box" name="Calculate the box parameters for an AutoDock Vina" version="0.1.1"> | 1 <tool id="prepare_box" name="Calculate the box parameters using RDKit" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
| 2 <description>job from a ligand input file (confounding box)</description> | 2 <macros> |
| 3 <token name="@TOOL_VERSION@">2020.03.4</token> | |
| 4 <token name="@GALAXY_VERSION@">0</token> | |
| 5 </macros> | |
| 6 <description>for an AutoDock Vina job from a ligand input file (confounding box)</description> | |
| 3 <requirements> | 7 <requirements> |
| 4 <requirement type="package" version="2019.03.1">rdkit</requirement> | 8 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement> |
| 5 <requirement type="package" version="1.16.2">numpy</requirement> | 9 <requirement type="package" version="1.19.1">numpy</requirement> |
| 6 </requirements> | 10 </requirements> |
| 7 <command detect_errors="exit_code"><![CDATA[ | 11 <command detect_errors="exit_code"><![CDATA[ |
| 8 python '$__tool_directory__/calc_vina_box_params.py' | 12 python '$__tool_directory__/calc_vina_box_params.py' |
| 9 --ligand '$ligand' | 13 --ligand '$ligand' |
| 10 --ftype '${ligand.ext}' | 14 --ftype '${ligand.ext}' |