Repository revision
15:5dc928c83939

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

FeatureFinderIdentification tool metadata
Miscellaneous
Detects features in MS1 data based on peptide identifications.
FeatureFinderIdentification
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/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_featurefinderidentification/FeatureFinderIdentification/2.8+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/2.2.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefinderidentification/FeatureFinderIdentification/2.1.0
FeatureFinderIdentification
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($in.ext)' &&
mkdir id &&
ln -s '$id' 'id/${re.sub("[^\w\-_]", "_", $id.element_identifier)}.$gxy2omsext($id.ext)' &&
#if $id_ext:
  mkdir id_ext &&
  ln -s '$id_ext' 'id_ext/${re.sub("[^\w\-_]", "_", $id_ext.element_identifier)}.$gxy2omsext($id_ext.ext)' &&
#end if
mkdir out &&
#if "lib_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir lib_out &&
#end if
#if "chrom_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir chrom_out &&
#end if
#if "candidates_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir candidates_out &&
#end if
#if "xval_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir svm_xval_out &&
#end if
  #if $adv_opts.candidates_in:
    mkdir adv_opts.candidates_in &&
    ln -s '$adv_opts.candidates_in' 'adv_opts.candidates_in/${re.sub("[^\w\-_]", "_", $adv_opts.candidates_in.element_identifier)}.$gxy2omsext($adv_opts.candidates_in.ext)' &&
  #end if

## Main program call

set -o pipefail &&
FeatureFinderIdentification -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'FeatureFinderIdentification.ctd' '$args_json' '$hardcoded_json' &&
FeatureFinderIdentification -ini FeatureFinderIdentification.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-id
'id/${re.sub("[^\w\-_]", "_", $id.element_identifier)}.$gxy2omsext($id.ext)'
#if $id_ext:
  -id_ext
  'id_ext/${re.sub("[^\w\-_]", "_", $id_ext.element_identifier)}.$gxy2omsext($id_ext.ext)'
#end if
-out
'out/output.${gxy2omsext("featurexml")}'
#if "lib_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -lib_out
  'lib_out/output.${gxy2omsext("traml")}'
#end if
#if "chrom_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -chrom_out
  'chrom_out/output.${gxy2omsext("mzml")}'
#end if
#if "candidates_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -candidates_out
  'candidates_out/output.${gxy2omsext("featurexml")}'
#end if
#if "xval_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -svm:xval_out
  'svm_xval_out/output.${gxy2omsext("csv")}'
#end if
  #if $adv_opts.candidates_in:
    -candidates_in
    'adv_opts.candidates_in/${re.sub("[^\w\-_]", "_", $adv_opts.candidates_in.element_identifier)}.$gxy2omsext($adv_opts.candidates_in.ext)'
  #end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
  | tee '$stdout'
#end if

## Postprocessing
&& mv 'out/output.${gxy2omsext("featurexml")}' '$out'
#if "lib_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'lib_out/output.${gxy2omsext("traml")}' '$lib_out'
#end if
#if "chrom_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'chrom_out/output.${gxy2omsext("mzml")}' '$chrom_out'
#end if
#if "candidates_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'candidates_out/output.${gxy2omsext("featurexml")}' '$candidates_out'
#end if
#if "xval_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'svm_xval_out/output.${gxy2omsext("csv")}' '$svm_xval_out'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'FeatureFinderIdentification.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: FeatureFinderIdentification_1_input.mzML
id: FeatureFinderIdentification_1_input.idXML
quantify_decoys: False
extract|batch_size: 5000
extract|mz_window: 0.1
extract|n_isotopes: 2
extract|isotope_pmin: 0.0
extract|rt_quantile: 0.95
extract|rt_window: 0.0
detect|peak_width: 60.0
detect|min_peak_width: 0.2
detect|signal_to_noise: 0.8
detect|mapping_tolerance: 0.0
svm|samples: 0
svm|no_selection: False
svm|kernel: RBF
svm|xval: 5
svm|log2_C: -5.0 -3.0 -1.0 1.0 3.0 5.0 7.0 9.0 11.0 13.0 15.0
svm|log2_gamma: -15.0 -13.0 -11.0 -9.0 -7.0 -5.0 -3.0 -1.0 1.0 3.0
svm|epsilon: 0.001
svm|cache_size: 100.0
svm|no_shrinking: False
svm|predictors: peak_apices_sum,var_xcorr_coelution,var_xcorr_shape,var_library_sangle,var_intensity_score,sn_ratio,var_log_sn_score,var_elution_model_fit_score,xx_lda_prelim_score,var_ms1_isotope_correlation_score,var_ms1_isotope_overlap_score,var_massdev_score,main_var_xx_swath_prelim_score
svm|min_prob: 0.0
model|type: none
model|add_zeros: 0.2
model|unweighted_fit: False
model|no_imputation: False
model|each_trace: False
model|check|min_area: 1.0
model|check|boundaries: 0.5
model|check|width: 10.0
model|check|asymmetry: 10.0
EMGScoring|max_iteration: 100
EMGScoring|init_mom: False
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
FeatureFinderIdentification_1_input.mzML
FeatureFinderIdentification_1_input.idXML
value
Test-2 in: FeatureFinderIdentification_1_input.mzML
id: FeatureFinderIdentification_1_input.idXML
quantify_decoys: False
extract|batch_size: 5000
extract|mz_window: 0.1
extract|n_isotopes: 2
extract|isotope_pmin: 0.0
extract|rt_quantile: 0.95
extract|rt_window: 0.0
detect|peak_width: 60.0
detect|min_peak_width: 0.2
detect|signal_to_noise: 0.8
detect|mapping_tolerance: 0.0
svm|samples: 0
svm|no_selection: False
svm|kernel: RBF
svm|xval: 5
svm|log2_C: -5.0 -3.0 -1.0 1.0 3.0 5.0 7.0 9.0 11.0 13.0 15.0
svm|log2_gamma: -15.0 -13.0 -11.0 -9.0 -7.0 -5.0 -3.0 -1.0 1.0 3.0
svm|epsilon: 0.001
svm|cache_size: 100.0
svm|no_shrinking: False
svm|predictors: peak_apices_sum,var_xcorr_coelution,var_xcorr_shape,var_library_sangle,var_intensity_score,sn_ratio,var_log_sn_score,var_elution_model_fit_score,xx_lda_prelim_score,var_ms1_isotope_correlation_score,var_ms1_isotope_overlap_score,var_massdev_score,main_var_xx_swath_prelim_score
svm|min_prob: 0.0
model|type: symmetric
model|add_zeros: 0.2
model|unweighted_fit: False
model|no_imputation: False
model|each_trace: False
model|check|min_area: 1.0
model|check|boundaries: 0.5
model|check|width: 10.0
model|check|asymmetry: 10.0
EMGScoring|max_iteration: 100
EMGScoring|init_mom: False
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
FeatureFinderIdentification_1_input.mzML
FeatureFinderIdentification_1_input.idXML
value
Test-3 in: FeatureFinderIdentification_1_input.mzML
id: FeatureFinderIdentification_1_input.idXML
quantify_decoys: False
extract|batch_size: 10
extract|mz_window: 0.1
extract|n_isotopes: 2
extract|isotope_pmin: 0.0
extract|rt_quantile: 0.95
extract|rt_window: 0.0
detect|peak_width: 60.0
detect|min_peak_width: 0.2
detect|signal_to_noise: 0.8
detect|mapping_tolerance: 0.0
svm|samples: 0
svm|no_selection: False
svm|kernel: RBF
svm|xval: 5
svm|log2_C: -5.0 -3.0 -1.0 1.0 3.0 5.0 7.0 9.0 11.0 13.0 15.0
svm|log2_gamma: -15.0 -13.0 -11.0 -9.0 -7.0 -5.0 -3.0 -1.0 1.0 3.0
svm|epsilon: 0.001
svm|cache_size: 100.0
svm|no_shrinking: False
svm|predictors: peak_apices_sum,var_xcorr_coelution,var_xcorr_shape,var_library_sangle,var_intensity_score,sn_ratio,var_log_sn_score,var_elution_model_fit_score,xx_lda_prelim_score,var_ms1_isotope_correlation_score,var_ms1_isotope_overlap_score,var_massdev_score,main_var_xx_swath_prelim_score
svm|min_prob: 0.0
model|type: none
model|add_zeros: 0.2
model|unweighted_fit: False
model|no_imputation: False
model|each_trace: False
model|check|min_area: 1.0
model|check|boundaries: 0.5
model|check|width: 10.0
model|check|asymmetry: 10.0
EMGScoring|max_iteration: 100
EMGScoring|init_mom: False
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'candidates_out_FLAG']
name: value
name: value
name: value
FeatureFinderIdentification_1_input.mzML
FeatureFinderIdentification_1_input.idXML
value