| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/3.1+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.8+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.6+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.5+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.3.0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.2.0.1 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.2.0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindermultiplex/FeatureFinderMultiplex/2.1.0 |
| FeatureFinderMultiplex |
| 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($in.ext)' &&
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out &&
#end if
#if "out_multiplets_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_multiplets &&
#end if
#if "out_blacklist_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
mkdir out_blacklist &&
#end if
## Main program call
set -o pipefail &&
FeatureFinderMultiplex -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'FeatureFinderMultiplex.ctd' '$args_json' '$hardcoded_json' &&
FeatureFinderMultiplex -ini FeatureFinderMultiplex.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out
'out/output.${gxy2omsext("featurexml")}'
#end if
#if "out_multiplets_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_multiplets
'out_multiplets/output.${gxy2omsext("consensusxml")}'
#end if
#if "out_blacklist_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
-out_blacklist
'out_blacklist/output.${gxy2omsext("mzml")}'
#end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
| tee '$stdout'
#end if
## Postprocessing
#if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out/output.${gxy2omsext("featurexml")}' '$out'
#end if
#if "out_multiplets_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_multiplets/output.${gxy2omsext("consensusxml")}' '$out_multiplets'
#end if
#if "out_blacklist_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
&& mv 'out_blacklist/output.${gxy2omsext("mzml")}' '$out_blacklist'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
&& mv 'FeatureFinderMultiplex.ctd' '$ctd_out'
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
in: FeatureFinderMultiplex_1_input.mzML algorithm|labels: [Dimethyl0][Dimethyl8] algorithm|charge: 1:4 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 90.0 algorithm|rt_band: 10.0 algorithm|rt_min: 5.0 algorithm|mz_tolerance: 40.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 10.0 algorithm|peptide_similarity: 0.8 algorithm|averagine_similarity: 0.75 algorithm|averagine_similarity_scaling: 0.75 algorithm|missed_cleavages: 1 algorithm|spectrum_type: automatic algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_1_input.mzML value |
| Test-2 |
in: FeatureFinderMultiplex_2_input.mzML algorithm|labels: [][Lys8,Arg10] algorithm|charge: 1:4 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 40.0 algorithm|rt_band: 5.0 algorithm|rt_min: 2.0 algorithm|mz_tolerance: 6.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 1000.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.4 algorithm|averagine_similarity_scaling: 0.75 algorithm|missed_cleavages: 0 algorithm|spectrum_type: automatic algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_2_input.mzML value |
| Test-3 |
in: FeatureFinderMultiplex_3_input.mzML algorithm|labels: [] algorithm|charge: 5:15 algorithm|isotopes_per_peptide: 5:10 algorithm|rt_typical: 45.0 algorithm|rt_band: 5.0 algorithm|rt_min: 2.0 algorithm|mz_tolerance: 6.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 200.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.4 algorithm|averagine_similarity_scaling: 0.75 algorithm|missed_cleavages: 0 algorithm|spectrum_type: automatic algorithm|averagine_type: RNA algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_3_input.mzML value |
| Test-4 |
in: FeatureFinderMultiplex_4_input.mzML algorithm|labels: [] algorithm|charge: 5:15 algorithm|isotopes_per_peptide: 5:10 algorithm|rt_typical: 45.0 algorithm|rt_band: 5.0 algorithm|rt_min: 2.0 algorithm|mz_tolerance: 6.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 200.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.4 algorithm|averagine_similarity_scaling: 0.75 algorithm|missed_cleavages: 0 algorithm|spectrum_type: automatic algorithm|averagine_type: DNA algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_4_input.mzML value |
| Test-5 |
in: FeatureFinderMultiplex_5_input.mzML algorithm|labels: [Dimethyl0][Dimethyl6] algorithm|charge: 1:5 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 50.0 algorithm|rt_band: 3.0 algorithm|rt_min: 8.0 algorithm|mz_tolerance: 10.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 10000000.0 algorithm|peptide_similarity: 0.95 algorithm|averagine_similarity: 0.8 algorithm|averagine_similarity_scaling: 0.95 algorithm|missed_cleavages: 3 algorithm|spectrum_type: profile algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_5_input.mzML value |
| Test-6 |
in: FeatureFinderMultiplex_6_input.mzML algorithm|labels: [Dimethyl0][Dimethyl6] algorithm|charge: 1:5 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 50.0 algorithm|rt_band: 3.0 algorithm|rt_min: 8.0 algorithm|mz_tolerance: 10.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 10000000.0 algorithm|peptide_similarity: 0.95 algorithm|averagine_similarity: 0.8 algorithm|averagine_similarity_scaling: 1.0 algorithm|missed_cleavages: 3 algorithm|spectrum_type: profile algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_6_input.mzML value |
| Test-7 |
in: FeatureFinderMultiplex_7_input.mzML algorithm|labels: [][Dimethyl4] algorithm|charge: 1:4 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 40.0 algorithm|rt_band: 5.0 algorithm|rt_min: 2.0 algorithm|mz_tolerance: 6.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 1000.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.4 algorithm|averagine_similarity_scaling: 0.75 algorithm|missed_cleavages: 0 algorithm|spectrum_type: automatic algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 31.0094 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_7_input.mzML value |
| Test-8 |
in: FeatureFinderMultiplex_8_input.mzML algorithm|labels: [Dimethyl0][Dimethyl4][Dimethyl8] algorithm|charge: 1:7 algorithm|isotopes_per_peptide: 3:8 algorithm|rt_typical: 50.0 algorithm|rt_band: 3.0 algorithm|rt_min: 8.0 algorithm|mz_tolerance: 10.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 10.0 algorithm|peptide_similarity: 0.2 algorithm|averagine_similarity: 0.25 algorithm|averagine_similarity_scaling: 0.95 algorithm|missed_cleavages: 4 algorithm|spectrum_type: automatic algorithm|averagine_type: peptide algorithm|knock_out: True labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_8_input.mzML value |
| Test-9 |
in: FeatureFinderMultiplex_9_input.mzML algorithm|labels: [0][6.03705] algorithm|charge: 2:8 algorithm|isotopes_per_peptide: 3:8 algorithm|rt_typical: 40.0 algorithm|rt_band: 0.0 algorithm|rt_min: 4.0 algorithm|mz_tolerance: 10.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 1000.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.4 algorithm|averagine_similarity_scaling: 0.95 algorithm|missed_cleavages: 0 algorithm|spectrum_type: centroid algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_9_input.mzML value |
| Test-10 |
in: FeatureFinderMultiplex_10_input.mzML algorithm|labels: [Dimethyl0][Dimethyl6] algorithm|charge: 1:7 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 50.0 algorithm|rt_band: 5.0 algorithm|rt_min: 8.0 algorithm|mz_tolerance: 6.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 10.0 algorithm|peptide_similarity: 0.4 algorithm|averagine_similarity: 0.5 algorithm|averagine_similarity_scaling: 0.95 algorithm|missed_cleavages: 3 algorithm|spectrum_type: profile algorithm|averagine_type: peptide algorithm|knock_out: True labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'out_multiplets_FLAG'] |
name: value name: value name: value |
FeatureFinderMultiplex_10_input.mzML value |
| Test-11 |
in: FeatureFinderMultiplex_11_input.mzML algorithm|labels: [] algorithm|charge: 1:4 algorithm|isotopes_per_peptide: 3:6 algorithm|rt_typical: 1e-05 algorithm|rt_band: 0.0 algorithm|rt_min: 0.0 algorithm|mz_tolerance: 10.0 algorithm|mz_unit: ppm algorithm|intensity_cutoff: 1000.0 algorithm|peptide_similarity: 0.5 algorithm|averagine_similarity: 0.7 algorithm|averagine_similarity_scaling: 0.95 algorithm|missed_cleavages: 0 algorithm|spectrum_type: automatic algorithm|averagine_type: peptide algorithm|knock_out: False labels|Arg6: 6.0201290268 labels|Arg10: 10.0082686 labels|Lys4: 4.0251069836 labels|Lys6: 6.0201290268 labels|Lys8: 8.0141988132 labels|Leu3: 3.01883 labels|Dimethyl0: 28.0313 labels|Dimethyl4: 32.056407 labels|Dimethyl6: 34.063117 labels|Dimethyl8: 36.07567 labels|ICPL0: 105.021464 labels|ICPL4: 109.046571 labels|ICPL6: 111.041593 labels|ICPL10: 115.0667 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG'] |
name: value name: value |
FeatureFinderMultiplex_11_input.mzML value |