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comparison xtb_molecular_optimization.xml @ 2:6e1ef071fffc draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
author recetox
date Thu, 25 Jul 2024 14:27:18 +0000
parents cba7123c2741
children
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1:cba7123c2741 2:6e1ef071fffc
1 <tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy2" profile="21.09"> 1 <tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy3" profile="21.09">
2 <description>Semiempirical quantum mechanical molecular optimization method</description> 2 <description>Semiempirical quantum mechanical molecular optimization method</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 </macros> 5 </macros>
6 <expand macro="edam"/>
6 <expand macro="creator"/> 7 <expand macro="creator"/>
7 <requirements> 8 <requirements>
8 <requirement type="package" version="@TOOL_VERSION@">xtb</requirement> 9 <requirement type="package" version="@TOOL_VERSION@">xtb</requirement>
9 </requirements> 10 </requirements>
10 <command detect_errors="exit_code"><![CDATA[ 11 <command detect_errors="exit_code"><![CDATA[