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comparison butina_clustering.xml @ 11:92c7cdc243e8 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty"
author bgruening
date Wed, 24 Jun 2020 13:12:05 -0400
parents 0d88631bb7de
children 3b14765c22ee
comparison
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10:73de2fe4bf92 11:92c7cdc243e8
1 <tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.5"> 1 <tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.6">
2 <description>of molecular fingerprints</description> 2 <description>of molecular fingerprints</description>
3 <requirements> 3 <requirements>
4 <requirement type="package" version="1.5">chemfp</requirement> 4 <requirement type="package" version="1.6">chemfp</requirement>
5 <requirement type="package" version="2.4.1">openbabel</requirement>
6 </requirements> 5 </requirements>
7 <command detect_errors="exit_code"> 6 <command detect_errors="exit_code">
8 <![CDATA[ 7 <![CDATA[
9 python '$__tool_directory__/butina_clustering.py' 8 python '$__tool_directory__/butina_clustering.py'
10 -i '$infile' 9 -i '$infile'