Repository revision
12:33e2670c3a18

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

RNPxlSearch tool metadata
Miscellaneous
RNPxlSearch
Annotate RNA/DNA-peptide cross-links in MS/MS spectra
RNPxlSearch
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/3.1+galaxy0
3.1+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/3.1+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/2.8+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_rnpxlsearch/RNPxlSearch/2.2.0
RNPxlSearch
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($in.ext)' &&
mkdir database &&
cp '$database' 'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)' &&
mkdir out &&
#if "out_tsv_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_tsv &&
#end if

## Main program call

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

## Postprocessing
&& mv 'out/output.${gxy2omsext("idxml")}' '$out'
#if "out_tsv_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_tsv/output.${gxy2omsext("tabular")}' '$out_tsv'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'RNPxlSearch.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: RNPxlSearch_1_input.mzML
database: RNPxlSearch_1_input.fasta
precursor|mass_tolerance: 20.0
precursor|mass_tolerance_unit: ppm
precursor|min_charge: 2
precursor|max_charge: 5
precursor|isotopes: 0 1
fragment|mass_tolerance: 20.0
fragment|mass_tolerance_unit: ppm
modifications|variable: Oxidation (M)
modifications|variable_max_per_peptide: 2
peptide|min_size: 6
peptide|max_size: 1000000
peptide|missed_cleavages: 1
peptide|enzyme: Trypsin
report|top_hits: 1
RNPxl|length: 2
RNPxl|sequence: GUA
RNPxl|target_nucleotides: "A=C10H14N5O7P" "C=C9H14N3O8P" "G=C10H14N5O8P" "U=C9H13N2O9P"
RNPxl|mapping: "A->A" "C->C" "G->G" "U->U"
RNPxl|can_cross_link: U
RNPxl|fragment_adducts: "U:C9H10N2O5;U-H3PO4" "U:C4H4N2O2;U'" "U:C4H2N2O1;U'-H2O" "U:C3O;C3O" "U:C9H13N2O9P1;U" "U:C9H11N2O8P1;U-H2O" "U:C9H12N2O6;U-HPO3"
RNPxl|modifications: "U:" "U:-H2O" "U:-H2O-HPO3" "U:-HPO3"
RNPxl|scoring: fast
RNPxl|decoys: False
RNPxl|CysteineAdduct: False
RNPxl|filter_fractional_mass: False
RNPxl|carbon_labeled_fragments: False
RNPxl|only_xl: False
RNPxl|filter_small_peptide_mass: 600.0
RNPxl|marker_ions_tolerance: 0.05
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
RNPxlSearch_1_input.mzML
RNPxlSearch_1_input.fasta
value
Test-2 in: RNPxlSearch_1_input.mzML
database: RNPxlSearch_1_input.fasta
precursor|mass_tolerance: 20.0
precursor|mass_tolerance_unit: ppm
precursor|min_charge: 2
precursor|max_charge: 5
precursor|isotopes: 0 1
fragment|mass_tolerance: 20.0
fragment|mass_tolerance_unit: ppm
modifications|variable: Oxidation (M)
modifications|variable_max_per_peptide: 2
peptide|min_size: 6
peptide|max_size: 1000000
peptide|missed_cleavages: 1
peptide|enzyme: Trypsin
report|top_hits: 1
RNPxl|length: 2
RNPxl|sequence: GUA
RNPxl|target_nucleotides: "A=C10H14N5O7P" "C=C9H14N3O8P" "G=C10H14N5O8P" "U=C9H13N2O9P"
RNPxl|mapping: "A->A" "C->C" "G->G" "U->U"
RNPxl|can_cross_link: U
RNPxl|fragment_adducts: "U:C9H10N2O5;U-H3PO4" "U:C4H4N2O2;U'" "U:C4H2N2O1;U'-H2O" "U:C3O;C3O" "U:C9H13N2O9P1;U" "U:C9H11N2O8P1;U-H2O" "U:C9H12N2O6;U-HPO3"
RNPxl|modifications: "U:" "U:-H2O" "U:-H2O-HPO3" "U:-HPO3"
RNPxl|scoring: fast
RNPxl|decoys: True
RNPxl|CysteineAdduct: False
RNPxl|filter_fractional_mass: False
RNPxl|carbon_labeled_fragments: False
RNPxl|only_xl: False
RNPxl|filter_small_peptide_mass: 600.0
RNPxl|marker_ions_tolerance: 0.05
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
RNPxlSearch_1_input.mzML
RNPxlSearch_1_input.fasta
value
Test-3 in: RNPxlSearch_1_input.mzML
database: RNPxlSearch_1_input.fasta
precursor|mass_tolerance: 10.0
precursor|mass_tolerance_unit: ppm
precursor|min_charge: 2
precursor|max_charge: 5
precursor|isotopes: 0 1
fragment|mass_tolerance: 10.0
fragment|mass_tolerance_unit: ppm
modifications|variable_max_per_peptide: 2
peptide|min_size: 6
peptide|max_size: 1000000
peptide|missed_cleavages: 1
peptide|enzyme: Trypsin
report|top_hits: 3
RNPxl|length: 2
RNPxl|sequence:
RNPxl|target_nucleotides: "A=C10H14N5O7P" "C=C9H14N3O8P" "G=C10H14N5O8P" "U=C9H13N2O9P"
RNPxl|mapping: "A->A" "C->C" "G->G" "U->U"
RNPxl|can_cross_link: U
RNPxl|fragment_adducts: "U:C9H10N2O5;U-H3PO4" "U:C4H4N2O2;U'" "U:C4H2N2O1;U'-H2O" "U:C3O;C3O" "U:C9H13N2O9P1;U" "U:C9H11N2O8P1;U-H2O" "U:C9H12N2O6;U-HPO3"
RNPxl|modifications: "U:" "U:-H2O" "U:-H2O-HPO3" "U:-HPO3"
RNPxl|scoring: fast
RNPxl|decoys: False
RNPxl|CysteineAdduct: False
RNPxl|filter_fractional_mass: False
RNPxl|carbon_labeled_fragments: False
RNPxl|only_xl: False
RNPxl|filter_small_peptide_mass: 600.0
RNPxl|marker_ions_tolerance: 0.05
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_tsv_FLAG']
name: value
name: value
name: value
RNPxlSearch_1_input.mzML
RNPxlSearch_1_input.fasta
value
Test-4 in: RNPxlSearch_1_input.mzML
database: RNPxlSearch_1_input.fasta
precursor|mass_tolerance: 10.0
precursor|mass_tolerance_unit: ppm
precursor|min_charge: 2
precursor|max_charge: 5
precursor|isotopes: 0 1
fragment|mass_tolerance: 10.0
fragment|mass_tolerance_unit: ppm
modifications|variable_max_per_peptide: 2
peptide|min_size: 6
peptide|max_size: 1000000
peptide|missed_cleavages: 1
peptide|enzyme: Trypsin
report|top_hits: 2
RNPxl|length: 2
RNPxl|sequence:
RNPxl|target_nucleotides: "A=C10H14N5O7P" "C=C9H14N3O8P" "G=C10H14N5O8P" "U=C9H13N2O9P"
RNPxl|mapping: "A->A" "C->C" "G->G" "U->U"
RNPxl|can_cross_link: U
RNPxl|fragment_adducts: "U:C9H10N2O5;U-H3PO4" "U:C4H4N2O2;U'" "U:C4H2N2O1;U'-H2O" "U:C3O;C3O" "U:C9H13N2O9P1;U" "U:C9H11N2O8P1;U-H2O" "U:C9H12N2O6;U-HPO3"
RNPxl|modifications: "U:" "U:-H2O" "U:-H2O-HPO3" "U:-HPO3"
RNPxl|scoring: fast
RNPxl|decoys: True
RNPxl|CysteineAdduct: False
RNPxl|filter_fractional_mass: False
RNPxl|carbon_labeled_fragments: False
RNPxl|only_xl: False
RNPxl|filter_small_peptide_mass: 600.0
RNPxl|marker_ions_tolerance: 0.05
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_tsv_FLAG']
name: value
name: value
name: value
RNPxlSearch_1_input.mzML
RNPxlSearch_1_input.fasta
value