Mercurial > repos > recetox > msp_split

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
author recetox
date Fri, 25 Mar 2022 15:37:27 +0000
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e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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1 <tool id="splitmsp" name="Split MSP Spectra" version="0.1.0" python_template_version="3.5">
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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2 <creator>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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3 <person
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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4 givenName="Wudmir"
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5 familyName="Rojas"
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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6 url="https://github.com/wverastegui"
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7 identifier="0000-0001-7036-9987" />
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8 <person
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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9 givenName="Helge"
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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10 familyName="Hecht"
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11 url="https://github.com/hechth"
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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12 identifier="0000-0001-6744-996X" />
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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13 <organization
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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14 url="https://www.recetox.muni.cz/"
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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15 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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16 name="RECETOX MUNI"/>
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17 </creator>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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18 <description>Split MSP spectra file</description>
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19 <requirements>
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20 <requirement type="package" version="0.14.0">matchms</requirement>
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21 </requirements>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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22 <command detect_errors="exit_code"><![CDATA[
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23 python3 '$__tool_directory__/splitMSP.py'
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24 --filename '$msp_input'
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25 --outdir 'output'
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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26 ]]></command>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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27 <inputs>
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28 <param type="data" name="msp_input" format="msp"
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29 help="Use keyword 'compound_name', 'compoundname' or 'name' to identify individual spectra."/>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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30 </inputs>
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31 <outputs>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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32 <collection format="msp" name="sample" type="list">
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33 <discover_datasets pattern="__designation_and_ext__" ext="msp" directory="output"/>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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34 </collection >
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35 </outputs>
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36 <tests>
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37 <test>
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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38 <param name="msp_input" value="sample_input.msp" />
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39 <output_collection name="sample" type="list">
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40 <element name="1NITROPYRENE" file="1NITROPYRENE.msp" ftype="msp" compare="contains"/>
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41 <element name="35DICHLOROPHENOL" file="35DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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42 <element name="34DICHLOROPHENOL" file="34DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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43 <element name="26DICHLOROPHENOL" file="26DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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44 <element name="25DICHLOROPHENOL" file="25DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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45 <element name="24DINITROPHENOL" file="24DINITROPHENOL.msp" ftype="msp" compare="contains"/>
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46 <element name="24DICHLOROPHENOL" file="24DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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47 <element name="246TRICHLOROPHENOL" file="246TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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48 <element name="245TRICHLOROPHENOL" file="245TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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49 <element name="23DICHLOROPHENOL" file="23DICHLOROPHENOL.msp" ftype="msp" compare="contains"/>
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50 </output_collection>
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51 </test>
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52 </tests>
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53 <help><![CDATA[
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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54 Splitmsp handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html).
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55 ]]></help>
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56 </tool>