| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openpepxl/OpenPepXL/3.1+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openpepxl/OpenPepXL/2.8+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openpepxl/OpenPepXL/2.6+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openpepxl/OpenPepXL/2.5+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openpepxl/OpenPepXL/2.3.0 |
| OpenPepXL |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| openms | 3.1 | package |
| openms-thirdparty | 3.1 | package |
| blast | 2.14.1 | package |
| ctdopts | 1.5 | package |
| Additional information about this tool |
#def quote(s):
#set $s = [ _ for _ in $s.split(" ") if _ != "" ]
#set $q = False
#for $i, $p in enumerate($s):
#if $p == "":
#continue
#end if
#if $p.startswith('"'):
#set $q = True
#end if
## #if p.startswith('-'):
## #set p = "\\" + p
## #elif p.startswith('"-'):
## #set p = "\\" + p[1:]
## #end if
#if not $q:
#set $s[i] = '"%s"' % p
#end if
#if $p.endswith('"'):
#set $q = False
#end if
#end for
#return " ".join($s)
#end def
#def oms2gxyext(o)
#set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xsd', 'zip': 'zip'}
#return m[o]
#end def
#def gxy2omsext(g)
#set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml', 'xsd': 'xsd', 'zip': 'zip'}
#return m[g]
#end def
#import re
## Preprocessing
mkdir in &&
cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
mkdir consensus &&
cp '$consensus' 'consensus/${re.sub("[^\w\-_]", "_", $consensus.element_identifier)}.$gxy2omsext($consensus.ext)' &&
mkdir database &&
cp '$database' 'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)' &&
#if "out_idXML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_idXML &&
#end if
#if "out_mzIdentML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_mzIdentML &&
#end if
#if "out_xquestxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_xquestxml &&
#end if
#if "out_xquest_specxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_xquest_specxml &&
#end if
## advanced options
#if $adv_opts.decoy_database:
mkdir adv_opts.decoy_database &&
cp '$adv_opts.decoy_database' 'adv_opts.decoy_database/${re.sub("[^\w\-_]", "_", $adv_opts.decoy_database.element_identifier)}.$gxy2omsext($adv_opts.decoy_database.ext)' &&
#end if
## Main program call
set -o pipefail &&
OpenPepXL -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'OpenPepXL.ctd' '$args_json' '$hardcoded_json' &&
OpenPepXL -ini OpenPepXL.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-consensus
'consensus/${re.sub("[^\w\-_]", "_", $consensus.element_identifier)}.$gxy2omsext($consensus.ext)'
-database
'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)'
#if "out_idXML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_idXML
'out_idXML/output.${gxy2omsext("idxml")}'
#end if
#if "out_mzIdentML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_mzIdentML
'out_mzIdentML/output.${gxy2omsext("mzid")}'
#end if
#if "out_xquestxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_xquestxml
'out_xquestxml/output.${gxy2omsext("xquest.xml")}'
#end if
#if "out_xquest_specxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_xquest_specxml
'out_xquest_specxml/output.${gxy2omsext("spec.xml")}'
#end if
## advanced options
#if $adv_opts.decoy_database:
-decoy_database
'adv_opts.decoy_database/${re.sub("[^\w\-_]", "_", $adv_opts.decoy_database.element_identifier)}.$gxy2omsext($adv_opts.decoy_database.ext)'
#end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
| tee '$stdout'
#end if
## Postprocessing
#if "out_idXML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_idXML/output.${gxy2omsext("idxml")}' '$out_idXML'
#end if
#if "out_mzIdentML_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_mzIdentML/output.${gxy2omsext("mzid")}' '$out_mzIdentML'
#end if
#if "out_xquestxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_xquestxml/output.${gxy2omsext("xquest.xml")}' '$out_xquestxml'
#end if
#if "out_xquest_specxml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_xquest_specxml/output.${gxy2omsext("spec.xml")}' '$out_xquest_specxml'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
&& mv 'OpenPepXL.ctd' '$ctd_out'
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
in: OpenPepXL_input.mzML consensus: OpenPepXL_input.consensusXML database: OpenPepXL_input.fasta decoy_string: decoy_ decoy_prefix: True precursor|mass_tolerance: 10.0 precursor|mass_tolerance_unit: ppm precursor|min_charge: 2 precursor|max_charge: 8 precursor|corrections: 4 3 2 1 0 fragment|mass_tolerance: 0.2 fragment|mass_tolerance_xlinks: 0.3 fragment|mass_tolerance_unit: Da modifications|fixed: Carbamidomethyl (C) modifications|variable: Oxidation (M) modifications|variable_max_per_peptide: 3 peptide|min_size: 5 peptide|missed_cleavages: 3 peptide|enzyme: Trypsin cross_linker|residue1: "K" "N-term" cross_linker|residue2: "K" "N-term" cross_linker|mass_light: 138.0680796 cross_linker|mass_iso_shift: 12.075321 cross_linker|mass_mono_link: 156.07864431 155.094628715 cross_linker|name: DSS algorithm|number_top_hits: 5 algorithm|deisotope: auto ions|b_ions: True ions|y_ions: True ions|a_ions: False ions|x_ions: False ions|c_ions: False ions|z_ions: False ions|neutral_losses: True adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_idXML_FLAG', 'out_mzIdentML_FLAG', 'out_xquestxml_FLAG', 'out_xquest_specxml_FLAG'] |
name: value name: value name: value name: value name: value |
OpenPepXL_input.mzML OpenPepXL_input.consensusXML OpenPepXL_input.fasta value |