Mercurial > repos > recetox > msp_merge

annotate msp_merge.xml @ 1:d38d73004bba draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
author recetox
date Wed, 20 Mar 2024 12:28:31 +0000
parents c2862090e321
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
1 <tool id="msp_merge" name="Merge MSP Spectra" version="0.1.0" python_template_version="3.5">
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
2 <creator>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
3 <person
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
4 givenName="Wudmir"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
5 familyName="Rojas"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
6 url="https://github.com/wverastegui"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
7 identifier="0000-0001-7036-9987" />
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
8 <person
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
9 givenName="Helge"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
10 familyName="Hecht"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
11 url="https://github.com/hechth"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
12 identifier="0000-0001-6744-996X" />
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
13 <organization
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
14 url="https://www.recetox.muni.cz/"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
15 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
16 name="RECETOX MUNI"/>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
17 </creator>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
18 <description>Merge MSP Spectra files</description>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
19 <requirements>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
20 <requirement type="package" version="0.14.0">matchms</requirement>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
21 </requirements>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
22 <command detect_errors="exit_code"><![CDATA[
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
23 #set newinput = str("' '").join([str($f) for $f in $files])
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
24 python3 $__tool_directory__/msp_merge.py
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
25 --filenames '$newinput'
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
26 --outfilename '$outfile'
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
27 ]]></command>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
28 <inputs>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
29 <param name="files" type="data" format="msp" multiple="true"/>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
30 </inputs>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
31 <outputs>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
32 <data name="outfile" format="msp" />
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
33 </outputs>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
34 <tests>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
35 <test>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
36 <param name="files" value="1-NITROPYRENE.msp,23-DICHLOROPHENOL.msp,24-DICHLOROPHENOL.msp" ftype="msp"/>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
37 <output name="outfile" file="sample_output.msp" ftype="msp" />
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
38 </test>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
39 </tests>
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
40 <help><![CDATA[
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
41 MSPmerge handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html).
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
42 ]]></help>
1
d38d73004bba planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
recetox
parents: 0
diff changeset
43
d38d73004bba planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
recetox
parents: 0
diff changeset
44 <citations>
d38d73004bba planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
recetox
parents: 0
diff changeset
45 <citation type="doi">https://doi.org/10.5281/zenodo.6035335</citation>
d38d73004bba planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit b757d35278216a1f43bd53ea687a951b005e47df
recetox
parents: 0
diff changeset
46 </citations>
0
c2862090e321 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
recetox
parents:
diff changeset
47 </tool>