Mercurial > repos > tomnl > deconrank
view deconrank.xml @ 0:d2940fcb7104 draft
planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit c1bd2ee95a9cf5333b1ef4c367902520b110b574-dirty
author | tomnl |
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date | Thu, 12 Oct 2017 11:21:34 -0400 |
parents | |
children | defa57c7775e |
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<tool id="deconrank" name="deconrank" version="0.1.0"> <description>Deconvolute adducts and isotopes then score and rank for fragmentation</description> <requirements> <requirement type="package" version="0.0.2">deconrank</requirement> </requirements> <stdio> <exit_code range="1:" /> </stdio> <command ><![CDATA[ python -m deconrank -i $peaks_file -o . --delim tab #if not $polarity == "auto" --pol $polarity #end if --tech $technology --pol $polarity #if $rulescores == "user" --rp $rulescores.rulescores #end if --pthr $pthr --stp $stp --irm "$irm" --max_time $dschedule.max_time --min_time $dschedule.min_time --max_cid_time $dschedule.max_cid_time --peak_time_cid $dschedule.peak_time_cid --peak_time_hcd $dschedule.peak_time_hcd --percentage_cid $dschedule.percentage_cid --delay_time $dschedule.delay_time #if $full_output --full_output #end if ]]></command> <inputs> <param type="data" name="peaks_file" format="tabular,tsv" help="tsv or tabular file with mz and intensity columns"/> <param name="technology" type="select" label="technology" help="Mass spectrometry technology used" > <option value="lcms" selected="true">LC-MS</option> <option value="dims">DI-MS</option> </param> <param name="polarity" type="select" label="polarity" help="polarity [pos, neg], will assign automatically based on input file name if not defined" > <option value="auto" selected="true">automatic (based on input file name)</option> <option value="pos" >positive</option> <option value="neg">negative</option> </param> <conditional name="rulescores"> <param name="rulescores" type="select" label="Scores for adducts" > <option value="default" >Default</option> <option value="user" >Provide a csv file of the rules to use</option> </param> <when value="user"> <param type="data" name="rulescores" format="tsv, tabular" help="User supplied rules file used to for scoring adducts, should contain at least 2 columns: [name, fragscore] Where a score of 1 indicates the adduct is the best adduct form to fragment"/> </when> <when value="default"> </when> </conditional> <param name="pthr" label="precursor ion purity threshold" type="float" value="0.4" min="0" max="1"/> <param name="stp" label="Second tier percentage" type="float" value="0.0" min="0" max="1" help="Second tier percentage, % of second tier that we go into the target list. should be in decimal format i.e. 0.1 = 10%. Default is to remove all second tier peaks (i.e. set to 0.0)"/> <param name="irm" type="select" multiple="true" label="isotope removal" help="" > <option value="[M]+">[M]+</option> <option value="[M+1]+" selected="true">[M+1]+</option> <option value="[M+2]+" selected="true" >[M+2]+</option> <option value="[M+3]+">[M+3]+</option> <option value="[M+4]+">[M+4]+</option> <option value="[M]2+">[M]2+</option> <option value="[M+1]2+">[M+1]2+</option> <option value="[M+2]2+">[M+2]2+</option> <option value="[M+3]2+">[M+3]2+</option> <option value="[M+4]2+">[M+4]2+</option> <option value="[M]3+">[M]3+</option> <option value="[M+1]3+">[M+1]3+</option> <option value="[M+2]3+">[M+2]3+</option> <option value="[M+3]3+">[M+3]3+</option> <option value="[M+4]3+">[M+4]3+</option> </param> <param name="full_output" type="boolean" label="Use extended output for the scores tsv file?"/> <section name="weights" title="Weightings for scores" expanded="False" help="All values need to sum to 1"> <param name="adduct" type="float" value="0.3" min="0" max="1"/> <param name="intensity" type="float" value="0.3" min="0" max="1" /> <param name="precursor-ion-purity" type="float" value="0.2" min="0" max="1" /> <param name="clustern" type="float" value="0.2" min="0" max="1" /> </section> <section name="dschedule" title="Scheduling features for DIMS fragmentation experimental run" expanded="False"> <param name="max_time" type="float" value="1800" help="Max time for run (secs)"/> <param name="min_time" type="float" value="120" help="Min time for run (secs)"/> <param name="max_cid_time" type="float" value="300" help="Max time to perform CID fragmentation (secs)" /> <param name="peak_time_hcd" type="float" value="10" help="Time to fragment a peak using HCD (secs)" /> <param name="peak_time_cid" type="float" value="12" help="Time to fragment a peak using CID (secs)" /> <param name="percentage_cid" type="float" value="0.333" min="0" max="1" help="Percentage of time fragmenting using CID (rather than HCD)"/> <param name="delay_time" type="float" value="24" help="Delay time before acquisition begins (secs)"/> </section> </inputs> <outputs> <data name="decon_scores" label="${tool.name} on ${on_string}: scores" from_work_dir="scores.tsv" format="tsv"/> <data name="decon_traceback" label="${tool.name} on ${on_string}: traceback" from_work_dir="traceback.tsv" format="tsv"/> <data name="decon_xcalibur_auto_input" label="${tool.name} on ${on_string}: XcaliburAuto input" from_work_dir="XcaliburAutoInput.tsv" format="tsv"> <filter>technology == "dims"</filter> </data> <data name="decon_targets" label="${tool.name} on ${on_string}: targets" from_work_dir="target.tsv" format="tsv"> <filter>technology == "dims"</filter> </data> </outputs> <tests> <test> <param name="peaks_file" value="camera_annotated_peaklist.txt" ftype="tsv"/> <param name="technology" value="dims"/> <param name="polarity" value="pos"/> <output name="decon_scores" value="scores.tsv"/> <output name="decon_traceback" value="traceback.tsv"/> <output name="decon_xcalibur_auto_input" value="XcaliburAutoInput.tsv"/> <output name="decon_targets" value="target.tsv"/> </test> </tests> <help><![CDATA[ Deconvolute adducts and isotopes then score and rank for fragmentation ]]></help> <citations> </citations> </tool>