Mercurial > repos > bgruening > autodock_vina_prepare_box

comparison prepare_box.xml @ 4:ad35eaa204ea draft

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"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}'