Mercurial > repos > bgruening > autodock_vina_prepare_box

comparison prepare_box.xml @ 5:668c60aa4799 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 26e9f1627e91a4be6bdc7e71cd44f1ea1701ee6f"
author bgruening
date Thu, 22 Jul 2021 14:04:57 +0000
parents ad35eaa204ea
children 8f766d9652a2
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4:ad35eaa204ea 5:668c60aa4799
1 <tool id="prepare_box" name="Calculate the box parameters using RDKit" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> 1 <tool id="prepare_box" name="Calculate the box parameters using RDKit" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <macros> 2 <macros>
3 <token name="@TOOL_VERSION@">2020.03.4</token> 3 <token name="@TOOL_VERSION@">2021.03.4</token>
4 <token name="@GALAXY_VERSION@">0</token> 4 <token name="@GALAXY_VERSION@">0</token>
5 </macros> 5 </macros>
6 <description>for an AutoDock Vina job from a ligand input file (confounding box)</description> 6 <description>for an AutoDock Vina job from a ligand input file (confounding box)</description>
7 <requirements> 7 <requirements>
8 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement> 8 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement>
80 .. class:: infomark 80 .. class:: infomark
81 81
82 **Description** 82 **Description**
83 83
84 This tool calculates a confounding box around an input ligand and 84 This tool calculates a confounding box around an input ligand and
85 uses it to generate the input parameters for an autodock vina job. 85 uses it to generate the input parameters for an AutoDock Vina job.
86 86
87 The output file can be fed into the AutoDock Vina tool as an alternative to creating the 87 The output file can be fed into the AutoDock Vina tool as an alternative to creating the
88 parameter file manually. 88 parameter file manually.
89 89
90 ----- 90 -----