Mercurial > repos > bgruening > autodock_vina_prepare_box
changeset 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 |
| files | prepare_box.xml |
| diffstat | 1 files changed, 8 insertions(+), 4 deletions(-) [+] |
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--- a/prepare_box.xml Fri Oct 18 04:57:34 2019 -0400 +++ b/prepare_box.xml Tue Jul 28 08:16:17 2020 -0400 @@ -1,8 +1,12 @@ -<tool id="prepare_box" name="Calculate the box parameters for an AutoDock Vina" version="0.1.1"> - <description>job from a ligand input file (confounding box)</description> +<tool id="prepare_box" name="Calculate the box parameters using RDKit" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <macros> + <token name="@TOOL_VERSION@">2020.03.4</token> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <description>for an AutoDock Vina job from a ligand input file (confounding box)</description> <requirements> - <requirement type="package" version="2019.03.1">rdkit</requirement> - <requirement type="package" version="1.16.2">numpy</requirement> + <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement> + <requirement type="package" version="1.19.1">numpy</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ python '$__tool_directory__/calc_vina_box_params.py'