Mercurial > repos > recetox > qcxms_getres

comparison qcxms_getres.xml @ 4:0109f244d25a draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 384b9f232ce56d35cc16cbf0e499c5e1be683933
author recetox
date Tue, 15 Apr 2025 12:33:23 +0000
parents 53dce0e49af7
children
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3:89b026d67e9f 4:0109f244d25a
1 <tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy2" profile="22.09"> 1 <tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy3" profile="22.09">
2 <description>Get result of the Production run to obtain a QCxMS simulated mass spectrum</description> 2 <description>Get result of the Production run to obtain a QCxMS simulated mass spectrum</description>
3 3
4 <macros> 4 <macros>
5 <import>macros.xml</import> 5 <import>macros.xml</import>
6 </macros> 6 </macros>
36 </configfile> 36 </configfile>
37 </configfiles> 37 </configfiles>
38 38
39 <inputs> 39 <inputs>
40 <param type="data" name="mol" label="Molecule 3D structure [.xyz]" format="xyz" /> 40 <param type="data" name="mol" label="Molecule 3D structure [.xyz]" format="xyz" />
41 <param type="data_collection" collection_type="list" name="res_files" label="res files [.res]" format="txt,text"/> 41 <param type="data_collection" collection_type="list" name="res_files" label="res files [.res]" format="txt"/>
42 </inputs> 42 </inputs>
43 43
44 <outputs> 44 <outputs>
45 <data name="msp_output" format="msp" from_work_dir="simulated_spectra.msp" label="simulated_spectra.msp generated by ${tool.name} on ${on_string}"/> 45 <data name="msp_output" format="msp" from_work_dir="simulated_spectra.msp" label="simulated_spectra.msp generated by ${tool.name} on ${on_string}"/>
46 </outputs> 46 </outputs>