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comparison silicos_qed.xml @ 2:fc45bf8b6e01 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:47:05 -0400
parents ab73abead7fa
children 52a8d34dd08f
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1:ab73abead7fa 2:fc45bf8b6e01
1 <tool id="ctb_silicos_qed" name="Drug-likeness" version="0.2"> 1 <tool id="ctb_silicos_qed" name="Drug-likeness" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>quantitative estimation (QED)</description> 2 <macros>
3 <token name="@TOOL_VERSION@">2019.03.1</token>
4 <token name="@GALAXY_VERSION@">0</token>
5 </macros>
6 <description>quantitative estimation (QED) with RDKit</description>
3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> 7 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
4 <requirements> 8 <requirements>
5 <requirement type="package" version="2019.03.1">rdkit</requirement> 9 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement>
6 </requirements> 10 </requirements>
7 <command detect_errors="aggressive"> 11 <command detect_errors="aggressive">
8 <![CDATA[ 12 <![CDATA[
9 python '$__tool_directory__/qed.py' 13 python '$__tool_directory__/qed.py'
10 -i '${infile}' 14 -i '${infile}'