diff msp_merge.xml @ 0:c2862090e321 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
author recetox
date Thu, 19 May 2022 12:04:25 +0000
parents
children d38d73004bba
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/msp_merge.xml	Thu May 19 12:04:25 2022 +0000
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+<tool id="msp_merge" name="Merge MSP Spectra" version="0.1.0" python_template_version="3.5">
+   <creator>
+        <person
+            givenName="Wudmir"
+            familyName="Rojas"
+            url="https://github.com/wverastegui"
+            identifier="0000-0001-7036-9987" />
+        <person
+            givenName="Helge"
+            familyName="Hecht"
+            url="https://github.com/hechth"
+            identifier="0000-0001-6744-996X" />
+        <organization
+            url="https://www.recetox.muni.cz/"
+            email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
+            name="RECETOX MUNI"/>
+    </creator>
+    <description>Merge MSP Spectra files</description>
+    <requirements>
+         <requirement type="package" version="0.14.0">matchms</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+       #set newinput = str("' '").join([str($f) for $f in $files])
+        python3  $__tool_directory__/msp_merge.py
+        --filenames    '$newinput'
+        --outfilename  '$outfile'
+    ]]></command>
+    <inputs>
+        <param name="files" type="data" format="msp" multiple="true"/>
+    </inputs>
+    <outputs>
+        <data name="outfile" format="msp" />
+    </outputs>
+    <tests>
+         <test>
+            <param name="files" value="1-NITROPYRENE.msp,23-DICHLOROPHENOL.msp,24-DICHLOROPHENOL.msp" ftype="msp"/>
+            <output name="outfile" file="sample_output.msp" ftype="msp" />
+        </test>
+    </tests> 
+    <help><![CDATA[
+        MSPmerge handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html).
+    ]]></help>
+</tool>