Mercurial > repos > bgruening > openbabel_structure_distance_finder
comparison distance_finder.xml @ 2:4c9d6b47045c draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:38:28 -0400 |
parents | c066b5accacf |
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1:f0502d809c4b | 2:4c9d6b47045c |
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1 <tool id="openbabel_structure_distance_finder" name="Determine distance to defined points" version="0.1.0"> | 1 <tool id="openbabel_structure_distance_finder" name="Determine distance to defined points" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
2 <description>- determine the minimum distances between a molecule and a set of 3D points</description> | 2 <description>- determine the minimum distances between a molecule and a set of 3D points</description> |
3 <macros> | 3 <macros> |
4 <import>macros.xml</import> | 4 <import>macros.xml</import> |
5 <token name="@GALAXY_VERSION@">0</token> | |
5 </macros> | 6 </macros> |
6 <requirements> | 7 <expand macro="requirements"/> |
7 <!-- does not run with obabel 2.4.1 --> | |
8 <requirement type="package" version="3.0.0">openbabel</requirement> | |
9 </requirements> | |
10 <command detect_errors="exit_code"><![CDATA[ | 8 <command detect_errors="exit_code"><![CDATA[ |
11 python '$__tool_directory__/distance_finder.py' | 9 python '$__tool_directory__/distance_finder.py' |
12 -i '$input' | 10 -i '$input' |
13 -p $points_file | 11 -p $points_file |
14 -o '$output' | 12 -o '$output' |