Repository revision
8:e75929491905

Repository 'openms_cometadapter'
hg clone https://toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter

CometAdapter tool metadata
Miscellaneous
CometAdapter
Annotates MS/MS spectra using Comet.
CometAdapter
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter/CometAdapter/2.8+galaxy0
2.8+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter/CometAdapter/2.8+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter/CometAdapter/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter/CometAdapter/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_cometadapter/CometAdapter/2.3.0
CometAdapter
Requirements (dependencies defined in the <requirements> tag set)
name version type
openms 2.8 package
openms-thirdparty 2.8 package
omssa 2.1.9 package
blast 2.13.0 package
ctdopts 1.4 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': 'xml'}
    #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'}
    #return m[g]
#end def

#import re

## Preprocessing
mkdir in &&
ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
mkdir out &&
mkdir database &&
ln -s '$database' 'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)' &&
#if "pin_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir pin_out &&
#end if
#if $default_params_file:
  mkdir default_params_file &&
  ln -s '$default_params_file' 'default_params_file/${re.sub("[^\w\-_]", "_", $default_params_file.element_identifier)}.$gxy2omsext($default_params_file.ext)' &&
#end if

## Main program call

set -o pipefail &&
CometAdapter -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'CometAdapter.ctd' '$args_json' '$hardcoded_json' &&
CometAdapter -ini CometAdapter.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-out
'out/output.${gxy2omsext("idxml")}'
-database
'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)'
#if "pin_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -pin_out
  'pin_out/output.${gxy2omsext("tabular")}'
#end if
#if $default_params_file:
  -default_params_file
  'default_params_file/${re.sub("[^\w\-_]", "_", $default_params_file.element_identifier)}.$gxy2omsext($default_params_file.ext)'
#end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
  | tee '$stdout'
#end if

## Postprocessing
&& mv 'out/output.${gxy2omsext("idxml")}' '$out'
#if "pin_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'pin_out/output.${gxy2omsext("tabular")}' '$pin_out'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'CometAdapter.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: spectra_comet.mzML
database: proteins.fasta
precursor_mass_tolerance: 3.0
precursor_error_units: ppm
isotope_error: off
fragment_mass_tolerance: 0.50025
fragment_error_units: Da
fragment_bin_offset: 0.25
instrument: high_res
enzyme: Trypsin
num_enzyme_termini: fully
missed_cleavages: 1
min_peptide_length: 5
max_peptide_length: 63
num_hits: 5
precursor_charge: 0:0
override_charge: keep any known
ms_level: 2
activation_method: ALL
max_fragment_charge: 3
clip_nterm_methionine: False
fixed_modifications: None
variable_modifications: None
binary_modifications:
reindex: True
PeptideIndexing|decoy_string:
PeptideIndexing|decoy_string_position: prefix
PeptideIndexing|missing_decoy_action: warn
PeptideIndexing|write_protein_sequence: False
PeptideIndexing|write_protein_description: False
PeptideIndexing|keep_unreferenced_proteins: False
PeptideIndexing|unmatched_action: error
PeptideIndexing|aaa_max: 3
PeptideIndexing|mismatches_max: 0
PeptideIndexing|IL_equivalent: False
PeptideIndexing|enzyme|name: auto
PeptideIndexing|enzyme|specificity: auto
adv_opts|use_A_ions: False
adv_opts|use_B_ions: True
adv_opts|use_C_ions: False
adv_opts|use_X_ions: False
adv_opts|use_Y_ions: True
adv_opts|use_Z_ions: False
adv_opts|use_NL_ions: False
adv_opts|second_enzyme: None
adv_opts|digest_mass_range: 600:5000
adv_opts|max_precursor_charge: 5
adv_opts|spectrum_batch_size: 1000
adv_opts|mass_offsets: 0.0
adv_opts|minimum_peaks: 10
adv_opts|minimum_intensity: 0.0
adv_opts|remove_precursor_peak: no
adv_opts|remove_precursor_tolerance: 1.5
adv_opts|clear_mz_range: 0:0
adv_opts|max_variable_mods_in_peptide: 5
adv_opts|require_variable_mod: False
adv_opts|force: True
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'pin_out_FLAG']
name: value
name: value
name: value
spectra_comet.mzML
proteins.fasta
value
Test-2 in: CometAdapter_2_prepared.mzML
database: CometAdapter_2_in.fasta
precursor_mass_tolerance: 3.0
precursor_error_units: Da
isotope_error: off
fragment_mass_tolerance: 0.50025
fragment_error_units: Da
fragment_bin_offset: 0.25
instrument: high_res
enzyme: Trypsin
num_enzyme_termini: fully
missed_cleavages: 1
min_peptide_length: 5
max_peptide_length: 63
num_hits: 5
precursor_charge: 0:0
override_charge: keep any known
ms_level: 2
activation_method: ALL
max_fragment_charge: 3
clip_nterm_methionine: False
fixed_modifications: None
variable_modifications: None
binary_modifications:
reindex: True
PeptideIndexing|decoy_string:
PeptideIndexing|decoy_string_position: prefix
PeptideIndexing|missing_decoy_action: warn
PeptideIndexing|write_protein_sequence: False
PeptideIndexing|write_protein_description: False
PeptideIndexing|keep_unreferenced_proteins: False
PeptideIndexing|unmatched_action: error
PeptideIndexing|aaa_max: 3
PeptideIndexing|mismatches_max: 0
PeptideIndexing|IL_equivalent: False
PeptideIndexing|enzyme|name: auto
PeptideIndexing|enzyme|specificity: auto
adv_opts|use_A_ions: False
adv_opts|use_B_ions: True
adv_opts|use_C_ions: False
adv_opts|use_X_ions: False
adv_opts|use_Y_ions: True
adv_opts|use_Z_ions: False
adv_opts|use_NL_ions: False
adv_opts|second_enzyme: None
adv_opts|digest_mass_range: 600:5000
adv_opts|max_precursor_charge: 5
adv_opts|spectrum_batch_size: 1000
adv_opts|mass_offsets: 0.0
adv_opts|minimum_peaks: 10
adv_opts|minimum_intensity: 0.0
adv_opts|remove_precursor_peak: no
adv_opts|remove_precursor_tolerance: 1.5
adv_opts|clear_mz_range: 0:0
adv_opts|max_variable_mods_in_peptide: 5
adv_opts|require_variable_mod: False
adv_opts|force: True
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'pin_out_FLAG']
name: value
name: value
name: value
CometAdapter_2_prepared.mzML
CometAdapter_2_in.fasta
value
Test-3 in: CometAdapter_3.mzML
database: CometAdapter_3.fasta
precursor_mass_tolerance: 5.0
precursor_error_units: ppm
isotope_error: off
fragment_mass_tolerance: 0.01
fragment_error_units: Da
fragment_bin_offset: 0.0
instrument: high_res
enzyme: Trypsin
num_enzyme_termini: fully
missed_cleavages: 3
min_peptide_length: 5
max_peptide_length: 63
num_hits: 5
precursor_charge: 0:0
override_charge: keep known search unknown
ms_level: 2
activation_method: ALL
max_fragment_charge: 3
clip_nterm_methionine: False
fixed_modifications: Carbamidomethyl (C)
variable_modifications: ['Acetyl (Protein N-term)', 'Carbamidomethyl (N-term)', 'Phospho (S)', 'Phospho (T)', 'Phospho (Y)']
binary_modifications:
reindex: True
PeptideIndexing|decoy_string:
PeptideIndexing|decoy_string_position: prefix
PeptideIndexing|missing_decoy_action: warn
PeptideIndexing|write_protein_sequence: False
PeptideIndexing|write_protein_description: False
PeptideIndexing|keep_unreferenced_proteins: False
PeptideIndexing|unmatched_action: error
PeptideIndexing|aaa_max: 3
PeptideIndexing|mismatches_max: 0
PeptideIndexing|IL_equivalent: False
PeptideIndexing|enzyme|name: auto
PeptideIndexing|enzyme|specificity: auto
adv_opts|use_A_ions: False
adv_opts|use_B_ions: True
adv_opts|use_C_ions: False
adv_opts|use_X_ions: False
adv_opts|use_Y_ions: True
adv_opts|use_Z_ions: False
adv_opts|use_NL_ions: False
adv_opts|second_enzyme: None
adv_opts|digest_mass_range: 600:5000
adv_opts|max_precursor_charge: 5
adv_opts|spectrum_batch_size: 20000
adv_opts|mass_offsets: 0.0
adv_opts|minimum_peaks: 10
adv_opts|minimum_intensity: 0.0
adv_opts|remove_precursor_peak: no
adv_opts|remove_precursor_tolerance: 1.5
adv_opts|clear_mz_range: 0:0
adv_opts|max_variable_mods_in_peptide: 3
adv_opts|require_variable_mod: False
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'pin_out_FLAG']
name: value
name: value
name: value
CometAdapter_3.mzML
CometAdapter_3.fasta
value
Test-4 in: examples/FRACTIONS/BSA1_F1.mzML
database: examples/TOPPAS/data/BSA_Identification/18Protein_SoCe_Tr_detergents_trace_target_decoy.fasta
precursor_mass_tolerance: 5.0
precursor_error_units: ppm
isotope_error: off
fragment_mass_tolerance: 0.01
fragment_error_units: Da
fragment_bin_offset: 0.0
instrument: high_res
enzyme: Trypsin
num_enzyme_termini: fully
missed_cleavages: 3
min_peptide_length: 5
max_peptide_length: 63
num_hits: 5
precursor_charge: 0:0
override_charge: keep known search unknown
ms_level: 2
activation_method: ALL
max_fragment_charge: 3
clip_nterm_methionine: False
fixed_modifications: Carbamidomethyl (C)
variable_modifications: Met-loss (Protein N-term M)
binary_modifications:
reindex: True
PeptideIndexing|decoy_string:
PeptideIndexing|decoy_string_position: prefix
PeptideIndexing|missing_decoy_action: warn
PeptideIndexing|write_protein_sequence: False
PeptideIndexing|write_protein_description: False
PeptideIndexing|keep_unreferenced_proteins: False
PeptideIndexing|unmatched_action: error
PeptideIndexing|aaa_max: 3
PeptideIndexing|mismatches_max: 0
PeptideIndexing|IL_equivalent: False
PeptideIndexing|enzyme|name: auto
PeptideIndexing|enzyme|specificity: auto
adv_opts|use_A_ions: False
adv_opts|use_B_ions: True
adv_opts|use_C_ions: False
adv_opts|use_X_ions: False
adv_opts|use_Y_ions: True
adv_opts|use_Z_ions: False
adv_opts|use_NL_ions: False
adv_opts|second_enzyme: None
adv_opts|digest_mass_range: 600:1200
adv_opts|max_precursor_charge: 5
adv_opts|spectrum_batch_size: 20000
adv_opts|mass_offsets: 0.0
adv_opts|minimum_peaks: 10
adv_opts|minimum_intensity: 0.0
adv_opts|remove_precursor_peak: no
adv_opts|remove_precursor_tolerance: 1.5
adv_opts|clear_mz_range: 0:0
adv_opts|max_variable_mods_in_peptide: 3
adv_opts|require_variable_mod: False
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
examples/FRACTIONS/BSA1_F1.mzML
examples/TOPPAS/data/BSA_Identification/18Protein_SoCe_Tr_detergents_trace_target_decoy.fasta
value