Mercurial > repos > bgruening > autodock_vina_prepare_box

changeset 4:69533a204b9c 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 11:52:46 +0000 (2020-07-28)
parents 82dd2ea11cce
children 0a2835aea9ab
files prepare_box.xml
diffstat 1 files changed, 8 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/prepare_box.xml	Fri Oct 18 04:56:46 2019 -0400
+++ b/prepare_box.xml	Tue Jul 28 11:52:46 2020 +0000
@@ -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'