Repository revision
12:3e9d04994968

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

PTModel tool metadata
Miscellaneous
PTModel
Trains a model for the prediction of proteotypic peptides from a training set.
PTModel
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/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_ptmodel/PTModel/2.8+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/2.2.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_ptmodel/PTModel/2.1.0
PTModel
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_positive &&
ln -s '$in_positive' 'in_positive/${re.sub("[^\w\-_]", "_", $in_positive.element_identifier)}.$gxy2omsext($in_positive.ext)' &&
mkdir in_negative &&
ln -s '$in_negative' 'in_negative/${re.sub("[^\w\-_]", "_", $in_negative.element_identifier)}.$gxy2omsext($in_negative.ext)' &&
mkdir out &&
#if "out_oligo_params_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_oligo_params &&
#end if
#if "out_oligo_trainset_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_oligo_trainset &&
#end if

## Main program call

set -o pipefail &&
PTModel -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'PTModel.ctd' '$args_json' '$hardcoded_json' &&
PTModel -ini PTModel.ctd
-in_positive
'in_positive/${re.sub("[^\w\-_]", "_", $in_positive.element_identifier)}.$gxy2omsext($in_positive.ext)'
-in_negative
'in_negative/${re.sub("[^\w\-_]", "_", $in_negative.element_identifier)}.$gxy2omsext($in_negative.ext)'
-out
'out/output.${gxy2omsext("txt")}'
#if "out_oligo_params_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_oligo_params
  'out_oligo_params/output.${gxy2omsext("paramxml")}'
#end if
#if "out_oligo_trainset_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_oligo_trainset
  'out_oligo_trainset/output.${gxy2omsext("txt")}'
#end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
  | tee '$stdout'
#end if

## Postprocessing
&& mv 'out/output.${gxy2omsext("txt")}' '$out'
#if "out_oligo_params_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_oligo_params/output.${gxy2omsext("paramxml")}' '$out_oligo_params'
#end if
#if "out_oligo_trainset_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_oligo_trainset/output.${gxy2omsext("txt")}' '$out_oligo_trainset'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'PTModel.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in_positive: PTModel_1_input_positive.idXML
in_negative: PTModel_1_input_negative.idXML
c: 0.5
svm_type: C_SVC
nu: 0.5
kernel_type: OLIGO
degree: 1
border_length: 22
k_mer_length: 1
sigma: 5.0
max_positive_count: 1000
max_negative_count: 1000
redundant: False
additive_cv: False
cv|skip_cv: True
cv|number_of_runs: 10
cv|number_of_partitions: 10
cv|degree_start: 1
cv|degree_step_size: 2
cv|degree_stop: 4
cv|c_start: 1.0
cv|c_step_size: 100.0
cv|c_stop: 1000.0
cv|nu_start: 0.1
cv|nu_step_size: 1.3
cv|nu_stop: 0.9
cv|sigma_start: 1.0
cv|sigma_step_size: 1.3
cv|sigma_stop: 15.0
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
PTModel_1_input_positive.idXML
PTModel_1_input_negative.idXML
value