Mercurial > repos > bioinformatics_lab_ufsc > epibuilder
diff epibuilder-1.1.xml @ 6:991f846cafd3 draft default tip
Re-Uploaded fixed .xml
author | bioinformatics_lab_ufsc |
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date | Thu, 25 Nov 2021 04:26:05 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/epibuilder-1.1.xml Thu Nov 25 04:26:05 2021 +0000 @@ -0,0 +1,587 @@ +<tool id="epibuilder_1.1" name="EpiBuilder" version="1.1"> + <description>Predict B cell epitopes</description> + <requirements> + <requirement type="package" version=">=1.8">Java</requirement> + <requirement type="package" version=">=2.11.0+">Blastp</requirement> + <requirement type="package" version=">=2.11.0+">Makeblastdb</requirement> + </requirements> + <stdio> + <regex match="command not found" + source="both" + level="log" + description="WARNING: some methods could not be applied -> check inputs and outputs files" /> + <regex match="makeblastdb " + source="both" + level="log" + description="makeblastdb and blastp must be in $PATH on your Galaxy server" /> + <regex match="blastp " + source="both" + level="log" + description="makeblastdb and blastp must be in $PATH on your Galaxy server" /> + </stdio> + <command><![CDATA[ + #*<!-- + Methods used will be saved in $param with each threshold + Threshold is separated from method by ":" + Each method is separated by ";" + example: emini:0.8;parker:d; + + >> d means defalt threshold + -->*# + + #*<!-- Set variables that concatenate methods -->*# + #set param = '' + #set nomethod = '' + #set proteomes = '' + + #*<!-- Add Bepipred2.0 method -->*# + #if $bepi_type.bepipred_origin == 'y': + #set bepipred_origin = '-o' + #*<!-- jobid -->*# + #elif $bepi_type.bepipred_origin == 'id': + #set bepipred_origin = '-jobid ' + str($bepi_type.job_id) + #else: + #set bepipred_origin = '' + #end if + + #*<!-- Add Emini method -->*# + #if $emini_method.emini_choice == 'eminiyes': + #if $emini_method.emini_t.t_emini == 't_emini_choice' + #set param += 'emini:' + str($emini_method.emini_t.thresh_em_value) + ';' + #else: + #set param += 'emini:d;' + #end if + #end if + + #*<!-- Add Parker method -->*# + #if $parker_method.parker_choice == 'parkeryes': + #if $parker_method.parker_t.t_parker == 't_parker_choice' + #set param += 'parker:' + str($parker_method.parker_t.thresh_park_value) + ';' + #else: + #set param += 'parker:d;' + #end if + #end if + + #*<!-- Add Chou method -->*# + #if $chou_method.chou_choice == 'chouyes': + #if $chou_method.chou_t.t_chou == 't_chou_choice' + #set param += 'chou_fosman:' + str($chou_method.chou_t.thresh_chou_value) + ';' + #else: + #set param += 'chou_fosman:d;' + #end if + #end if + + #*<!-- Add Karplus method -->*# + #if $karplus_method.karplus_choice == 'karplusyes': + #if $karplus_method.karplus_t.t_karplus == 't_karplus_choice' + #set param += 'karplus_schulz:' + str($karplus_method.karplus_t.thresh_karplus_value) + ';' + #else: + #set param += 'karplus_schulz:d;' + #end if + #end if + + #*<!-- Add Kolaskar method -->*# + #if $kolaskar_method.kolaskar_choice == 'kolaskaryes': + #if $kolaskar_method.kolaskar_t.t_kolaskar == 't_kolaskar_choice' + #set param += 'kolaskar:' + str($kolaskar_method.kolaskar_t.thresh_kolaskar_value) + ';' + #else: + #set param += 'kolaskar:d;' + #end if + #end if + + + + #*<!-- Clean $proteome if there's no protome -->*# + #if proteomes == '-proteomes ': + #set proteomes = '' + #end if + + + #*<!-- Parse blast command -->*# + + #if $use_search.search_use_bool == "use": + #*<!-- Add proteomes, as many as given -->*# + #if $use_search.prot_input: + #for $file in $use_search.prot_input: + #set proteomes += str($file.prot_name) + '=' + str($file.prot_file) + ';' + #end for + #end if + #if $use_search.prot_input: + #if $use_search.blast.blast_search == 'blastyes': + #set blast_command = 'task=' + str($use_search.blast.blast_task) + #set blast_command += ';identity=' + str($use_search.blast.blast_id) + ';cover=' + str($use_search.blast.blast_cover) + ';word-size=' + str($use_search.blast.blast_wordsize) + #set blast_command += ';makeblastdb_path=makeblastdb;blastp_path=blastp' + #end if + #end if + #end if + + #*<!-- Paste Command-line and run -->*# + + java -jar $__tool_directory__/epibuilder-1.1.jar + + #*<!-- bepipred_origin give -o if online, nothing if command and -jobid if jobID -->*# + #*<!-- if origin is not jobid, there is a file, and -b must be passed -->*# + #if $bepi_type.bepipred_origin != 'id': + -b ${bepi_type.bepi_out} + #end if + -t ${tresh_bepi2} + ${bepipred_origin} + #if $param: + -p "${param}" + #end if + -f "${basename}" + -min_len ${min_length} + -max_len ${max_length} + #if $proteomes: + -proteomes + "${proteomes}" + #if $use_search.blast.blast_search == 'blastyes': + -blast "${blast_command}" + #end if + #end if + + #if $use_search.search_use_bool == "use": + #if $use_search.check_use_hit == 'nousehit': + -nohitacc + #end if + #end if + #*<!-- DONT REMOVE THIS ; -->*# + >log.log 2>log.log; + + mv $basename-epibuilder.xlsx EpiBuilder_report.xlsx; + + #*<!-- Rename output files -->*# + mv ${basename}-epibuilder.txt EpiBuilder; + + + ]]> + </command> + <inputs> + <!-- Bepipred 2.0 --> + <conditional name="bepi_type"> + <param name="bepipred_origin" type="select" display="radio" label="Input files" help="Online prediction returns a csv file, command-line based returns a tsv file" > + <option value="y" selected="true">csv file from Bepipred 2.0</option> + <option value="n" >text file from IEDB Bcell Software standalone</option> + <option value="id">JobID from Bepipred 2.0 Server</option> + </param> + <when value="y" > + <param name="bepi_out" multiple="false" format="data" type="data" label="File" help="Epitopes predicted by Bepipred 2.0" /> + </when> + <when value="n" > + <param name="bepi_out" multiple="false" format="data" type="data" label="File" help="Epitopes predicted by Bepipred 2.0" /> + </when> + <when value="id" > + <param name="job_id" type="text" value="" label="JobID" help="Prediction must be complete - check it in: http://www.cbs.dtu.dk/cgi-bin/webface2.fcgi?jobid=YOUR_JOB_ID" > + <!-- Check if its an empty value--> + <validator type="empty_field" message="ID required"/> + </param> + </when> + </conditional> + <param name="tresh_bepi2" min="0.0" value="0.6" type="float" label="Threshold for Bepipred 2.0" help="Default = 0.6" /> + <!-- Epitope Length --> + <param name="min_length" value="10" min="1" type="integer" label="Min epitope length" help="[1-X] Minimal length must be smaller than maximal length" /> + <param name="max_length" value="30" min="2" type="integer" label="Max epitope length" help="[2-X] Maximal length must be greather than minimal length" /> + <!-- EMINI --> + <conditional name="emini_method"> + <param name="emini_choice" type="boolean" checked="true" truevalue="eminiyes" falsevalue="eminino" label="Use Emini Surface Accessibility Prediction method?" /> + <when value="eminino"> + </when> + <when value="eminiyes"> + <conditional name="emini_t"> + <param name="t_emini" display="radio" type="select" label="Threshold" help="Define threshold for Emini" > + <option value="d_emini_choice" selected="true">Default (calculated by method)</option> + <option value="t_emini_choice">Set Threshold</option> + </param> + <when value="t_emini_choice"> + <param name="thresh_em_value" value="0" type="float" label="Value" /> + </when> + <when value="d_emini_choice"> + </when> + </conditional> + </when> + </conditional> + <!-- PARKER --> + <conditional name="parker_method"> + <param name="parker_choice" type="boolean" checked="true" truevalue="parkeryes" falsevalue="parkerno" label="Use Parker Hydrophilicity Prediction method?" /> + <when value="parkerno"> + </when> + <when value="parkeryes"> + <conditional name="parker_t"> + <param name="t_parker" display="radio" type="select" label="Threshold" help="Define threshold for Parker" > + <option value="d_parker_choice" selected="true">Default (calculated by method)</option> + <option value="t_parker_choice">Set Threshold</option> + </param> + <when value="t_parker_choice"> + <param name="thresh_park_value" value="0" type="float" label="Value" /> + </when> + <when value="d_parker_choice"> + </when> + </conditional> + </when> + </conditional> + <!-- Chou --> + <conditional name="chou_method"> + <param name="chou_choice" type="boolean" checked="true" truevalue="chouyes" falsevalue="chouno" label="Use Chou & Fasman Beta-Turn Prediction method?" /> + <when value="chouno"> + </when> + <when value="chouyes"> + <conditional name="chou_t"> + <param name="t_chou" display="radio" type="select" label="Threshold" help="Define threshold for Chou & Fasman" > + <option value="d_chou_choice" selected="true">Default (calculated by method)</option> + <option value="t_chou_choice">Set Threshold</option> + </param> + <when value="t_chou_choice"> + <param name="thresh_chou_value" value="0" type="float" label="Value" /> + </when> + <when value="d_chou_choice"> + </when> + </conditional> + </when> + </conditional> + <!-- Karplus --> + <conditional name="karplus_method"> + <param name="karplus_choice" type="boolean" checked="true" truevalue="karplusyes" falsevalue="karplusno" label="Use Karplus & Schulz Flexibility Prediction method?" /> + <when value="karplusno"> + </when> + <when value="karplusyes"> + <conditional name="karplus_t"> + <param name="t_karplus" display="radio" type="select" label="Threshold" help="Define threshold for Karplus & Schulz" > + <option value="d_karplus_choice" selected="true">Default (calculated by method)</option> + <option value="t_karplus_choice">Set Threshold</option> + </param> + <when value="t_karplus_choice"> + <param name="thresh_karplus_value" type="float" value="0" label="Value" /> + </when> + <when value="d_karplus_choice"> + </when> + </conditional> + </when> + </conditional> + <!-- Kolaskar --> + <conditional name="kolaskar_method"> + <param name="kolaskar_choice" type="boolean" checked="true" truevalue="kolaskaryes" falsevalue="kolaskarno" label="Use Kolaskar & Tongaonkar Antigenicity method?" /> + <when value="kolaskarno"> + </when> + <when value="kolaskaryes"> + <conditional name="kolaskar_t"> + <param name="t_kolaskar" display="radio" type="select" label="Threshold" help="Define threshold for Kolaskar & Tongaonkar" > + <option value="d_kolaskar_choice" selected="true">Default (calculated by method)</option> + <option value="t_kolaskar_choice">Set Threshold</option> + </param> + <when value="t_kolaskar_choice"> + <param name="thresh_kolaskar_value" type="float" value="0" label="Value" /> + </when> + <when value="d_kolaskar_choice"> + </when> + </conditional> + </when> + </conditional> + <!-- Insert Proteome --> + <conditional name="use_search"> + <param name="search_use_bool" type="boolean" checked="false" truevalue="use" falsevalue="dont" label="Do you want to search the predicted epitopes in a proteome file?" /> + <when value="dont"> + </when> + <when value="use"> + <repeat name="prot_input" title="Proteome" min="1"> + <param type="data" name="prot_file" format="fasta" label="Proteome file" help="Protein sequences in fasta format" /> + <param type="text" name="prot_name" label="Proteome name" help="Give a name to this dataset" > + <!-- Change spaces for '_' --> + <sanitizer> + <valid initial="string.printable"> + <remove value=" "/> + </valid> + <mapping initial="none"> + <add source=" " target="_"/> + </mapping> + </sanitizer> + <!-- Check if its an empty value--> + <validator type="empty_field" message="Basename required"/> + </param> + </repeat> + <param name="check_use_hit" type="boolean" checked="true" truevalue="usehit" falsevalue="nousehit" label="Show accession ID on result files?" help="Choose this option if you want to add accession ID numbers" /> + <conditional name="blast"> + <param name="blast_search" type="boolean" checked="false" truevalue="blastyes" falsevalue="blastno" label="Blastp" help="Choose this option if you want to add a blast search for epitopes in proteomes" /> + <when value="blastno"> + </when> + <when value="blastyes"> + <param name="blast_id" value="90" min="1" type="integer" label="Identity" help="[0-100] Minimal identity accepted to parse blast results" /> + <param name="blast_cover" value="90" min="2" type="integer" label="Coverage" help="[0-100] Minimal coverage accepted to parse blast results" /> + <param name="blast_wordsize" value="4" min="1" type="integer" label="Word-Size" help="Blast argument word-size" /> + <param name="blast_task" type="select" label="Task" help="How blastp should run"> + <option value="blastp-short" selected="True">Blastp-short</option> + <option value="blastp-fast">Blastp-fast</option> + <option value="blastp">Blastp</option> + </param> + </when> + </conditional> + </when> + </conditional> + <param name="basename" type="text" value="" label="Basename" help="Provide a name for this run (string text without special characters)" > + <!-- Change spaces for '_' --> + <sanitizer> + <valid initial="string.printable"> + <remove value=" "/> + </valid> + <mapping initial="none"> + <add source=" " target="_"/> + </mapping> + </sanitizer> + <!-- Check if its an empty value--> + <validator type="empty_field" message="Basename required"/> + </param> + </inputs> + <outputs> + <data name="epif_out" format="txt" from_work_dir="EpiBuilder" label="EpiBuilder Output Summary - ${basename}" /> + <data name="ep_xls" format="xlsx" from_work_dir="EpiBuilder_report.xlsx" label="EpiBuilder Report - ${basename}" /> + <collection type="list" label="EpiBuilder Files - ${basename}" name="epif_collection" > + <discover_datasets format="fasta" pattern="(?P<designation>.*)\.fasta" visible="false" /> + <discover_datasets format="txt" pattern="(?P<designation>.*)\.tsv" visible="false" /> + <discover_datasets format="txt" pattern="(?P<designation>.*)\.txt" visible="false" /> + </collection> + <collection type="list" label="EpiBuilder Blast Run - ${basename}" name="blast_collection" > + <filter>use_search['search_use_bool'] is True and use_search['blast']['blast_search'] is True</filter> + <discover_datasets pattern="(?P<designation>.*)blast\.csv" visible="false" /> + </collection> + </outputs> + <tests> + <test> + <!-- Test all methods threshold selected, command line version of input with proteome--> + <conditional name="bepi_type"> + <param name="bepipred_origin" value="y"/> + <param name="bepi_out" value="input_bepi_online.csv"/> + </conditional> + <param name="tresh_bepi2" value="0.6"/> + + <param name="min_length" value="10" /> + <param name="max_length" value="30" /> + + <conditional name="emini_method"> + <param name="emini_choice" value="eminiyes"/> + <conditional name="emini_t"> + <param name="t_emini" value="t_emini_choice"/> + <param name="thresh_em_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="parker_method"> + <param name="parker_choice" value="parkeryes"/> + <conditional name="parker_t"> + <param name="t_parker" value="t_parker_choice"/> + <param name="thresh_park_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="chou_method"> + <param name="chou_choice" value="chouyes"/> + <conditional name="chou_t"> + <param name="t_chou" value="t_chou_choice"/> + <param name="thresh_chou_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="karplus_method"> + <param name="karplus_choice" value="karplusyes"/> + <conditional name="karplus_t"> + <param name="t_karplus" value="t_karplus_choice"/> + <param name="thresh_karplus_value" value="0.8" /> + </conditional> + </conditional> + + + <conditional name="kolaskar_method"> + <param name="kolaskar_choice" value="kolaskaryes"/> + <conditional name="kolaskar_t"> + <param name="t_kolaskar" value="t_kolaskar_choice"/> + <param name="thresh_kolaskar_value" value="0.8" /> + </conditional> + </conditional> + <!-- This first part test all methods--> + + <conditional name="use_search"> + <param name="search_use_bool" value="use" /> + <repeat name="prot_input"> + <param name="prot_name" value="test_proteom" /> + <param name="prot_file" value="proteom.fasta" /> + </repeat> + <param name="check_use_hit" value="usehit"/> + <conditional name="blast"> + <param name="blast_search" value="blastyes" /> + <param name="blast_id" value="90" /> + <param name="blast_cover" value="90" /> + <param name="blast_wordsize" value="4" /> + <param name="blast_task" value="blastp-short" /> + </conditional> + </conditional> + + <param name="basename" value="online" /> + + <output name="epif_out" file="online-EpiBuilder.txt" /> + <output name="ep_xls" file="online-EpiBuilder.xlsx" /> + <output_collection name= "epif_collection"> + <element name="ep_prot_sum" file="online-EpiBuilder-protein-summary.tsv" /> + <element name="ep_top" file="online-EpiBuilder-topology.tsv" /> + <element name="ep_score" file="online-EpiBuilder-socre.tsv" /> + <element name="ep_detail" file="online-EpiBuilder-epitope-detail.tsv" /> + <element name="ep_parameters" file="online-EpiBuilder-parameters.tsv" /> + <element name="ep_fasta" file="online-EpiBuilder-fasta.fasta" /> + </output_collection> + <output_collection name="blast_collection" > + <element name="test_proteom" file="online-test_proteom_blast.csv" ftype="csv" /> + </output_collection > + </test> + + <test> + <!-- Test all methods threshold selected, online version of input with proteome--> + <conditional name="bepi_type"> + <param name="bepipred_origin" value="y"/> + <param name="bepi_out" value="input_bcell_command_line.txt"/> + </conditional> + + <param name="bepipred_origin" value="n"/> + <param name="tresh_bepi2" value="0.6"/> + + <param name="min_length" value="10" /> + <param name="max_length" value="30" /> + + <conditional name="emini_method"> + <param name="emini_choice" value="eminiyes"/> + <conditional name="emini_t"> + <param name="t_emini" value="t_emini_choice"/> + <param name="thresh_em_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="parker_method"> + <param name="parker_choice" value="parkeryes"/> + <conditional name="parker_t"> + <param name="t_parker" value="t_parker_choice"/> + <param name="thresh_park_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="chou_method"> + <param name="chou_choice" value="chouyes"/> + <conditional name="chou_t"> + <param name="t_chou" value="t_chou_choice"/> + <param name="thresh_chou_value" value="0.8" /> + </conditional> + </conditional> + + <conditional name="karplus_method"> + <param name="karplus_choice" value="karplusyes"/> + <conditional name="karplus_t"> + <param name="t_karplus" value="t_karplus_choice"/> + <param name="thresh_karplus_value" value="0.8" /> + </conditional> + </conditional> + + + <conditional name="kolaskar_method"> + <param name="kolaskar_choice" value="kolaskaryes"/> + <conditional name="kolaskar_t"> + <param name="t_kolaskar" value="t_kolaskar_choice"/> + <param name="thresh_kolaskar_value" value="0.8" /> + </conditional> + </conditional> + <!-- This first part test all methods--> + + <conditional name="use_search"> + <param name="search_use_bool" value="use"/> + <repeat name="prot_input"> + <param name="prot_name" value="test_proteom" /> + <param name="prot_file" value="proteom.fasta" /> + </repeat> + <param name="check_use_hit" value="usehit"/> + <conditional name="blast"> + <param name="blast_search" value="blastyes" /> + <param name="blast_id" value="90" /> + <param name="blast_cover" value="90"/> + <param name="blast_wordsize" value="4" /> + <param name="blast_task" value="blastp-short" /> + </conditional> + </conditional> + + <param name="basename" value="command" /> + + <output name="epif_out" file="command-EpiBuilder.txt" /> + <output name="ep_xls" file="command-EpiBuilder.xlsx" /> + <output_collection name= "epif_collection"> + <element name="ep_prot_sum" file="command-EpiBuilder-protein-summary.tsv" /> + <element name="ep_top" file="command-EpiBuilder-topology.tsv" /> + <element name="ep_score" file="command-EpiBuilder-socre.tsv" /> + <element name="ep_detail" file="command-EpiBuilder-epitope-detail.tsv" /> + <element name="ep_parameters" file="command-EpiBuilder-parameters.tsv" /> + <element name="ep_fasta" file="command-EpiBuilder-fasta.fasta" /> + </output_collection> + <output_collection name="blast_collection" > + <element name="test_proteom" file="command-test_proteom_blast.csv" ftype="csv" /> + </output_collection > + </test> + </tests> + <help> +**How to Run** + +First, you must have a file with epitopes predicted by Bepipred 2.0 or have one job submmited into bepipred's server. + +.. class:: warningmark + +Input this file (or jobID) and specify if Bepipred 2.0 was ran online or command-line based through bcell standalone suite. + +Select methods that you want to check your epitopes for validation. + +Give a threshold for each method (or use default threshold). + +Optionaly, you can search validated epitopes in proteomes datasets, as many as you wish. + +.. class:: warningmark + +If you want to search using Blastp, this software and Makeblastdb must be avaliable on your server's $PATH. + +----- + +**Outputs** + + +**Summary** : Prediction overview + +**Protein Summary** : Show proteins that have epitopes predicted + +**Fasta** : Epitopes' sequences + +**Topology** : Show epitope match in each method, aminoacid per aminoacid + +**Score** : Detailed score for aminoacids + +**Epitope Detail** : Properties of each predicted epitope + +**Parameters** : Softwares, thresholds and parameters used for prediction + +**Xls Report** : Table with epitope detail, protein summary, topology and scores + +**Collection with blast files** : All blast results for each proteome + + +----- + +.. class:: infomark + +**For more information, checkout our GitHub page**: https://github.com/bioinfo-ufsc/EpiBuilder + +----- + +Please cite methods used in your analysis, available bellow + +| Bioinformatics Lab - UFSC - 2021 + +</help> +<citations> + <citation type="doi">10.1093/nar/gkx346</citation> + <citation type="doi">10.1016/0014-5793(90)80535-q</citation> + <citation type="doi">10.1002/9780470122921.ch2</citation> + <citation type="doi">10.1021/bi00367a013</citation> + <citation type="doi">https://doi.org/10.1007/BF01195768</citation> + <citation type="doi">doi:10.1128/jvi.55.3.836-839.1985</citation> + <citation type="doi">10.1371/journal.pcbi.1006791</citation> + <citation type="doi">https://doi.org/10.1093/nar/gky379</citation> +</citations> +</tool>