Mercurial > repos > iracooke > xtandem
changeset 16:41ca5c3de8bb draft
Uploaded
author | simonalpha |
---|---|
date | Mon, 05 Jan 2015 00:55:43 -0500 |
parents | b81c47c81e0a |
children | aadf13041508 |
files | README README.md repository_dependencies.xml tandem.xml tandem_to_pepxml.xml tool-data/pepxml_databases.loc.sample tool-data/tandem_mods.loc.sample |
diffstat | 7 files changed, 0 insertions(+), 268 deletions(-) [+] |
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--- a/README Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -Galaxy wrapper for running the X!Tandem search engine and converting results to pepXML - -Requirements: -This package uses protk and the trans_proteomic_pipeline. These must be installed separately. - -For instructions please see: https://github.com/iracooke/protk/#galaxy-integration \ No newline at end of file
--- a/README.md Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -## What is it? -Galaxy tool definition file and wrapper scripts for the [X!Tandem search engine](http://www.thegpm.org/tandem/index.html). - -## This tool requires that the protk rubygem and X!Tandem itself are installed. - -
--- a/repository_dependencies.xml Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,4 +0,0 @@ -<?xml version="1.0"?> -<repositories description="Proteomics datatypes"> - <repository changeset_revision="a1b29f86bdbf" name="proteomics_datatypes" owner="iracooke" toolshed="https://testtoolshed.g2.bx.psu.edu" /> - </repositories>
--- a/tandem.xml Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,204 +0,0 @@ -<tool id="proteomics_search_tandem_1" name="X!Tandem MSMS Search" version="1.0.2"> - - <requirements> - <requirement type="package" version="1.2.7">protk</requirement> - </requirements> - - <description>Run an X!Tandem Search</description> - - <command> - #if $database.source_select=="built_in": - tandem_search.rb -d $database.dbkey - #else - tandem_search.rb -d $database.fasta_file - #end if - - #if $tandem_params.source_select=="built_in": - -T $tandem_params.paramskey - #else - -T $tandem_params.params_file - #end if - - - --var-mods=' - $variable_mods - #for $custom_variable_mod in $custom_variable_mods: - ,${custom_variable_mod.custom_mod} - #end for - ' - - --fix-mods=' - $fixed_mods - #for $custom_fix_mod in $custom_fix_mods: - ,${custom_fix_mod.custom_mod} - #end for - ' - - $input_file -o $output -r - - --enzyme=$enzyme - - --precursor-ion-tol-units=$precursor_tolu - - -v $missed_cleavages - - -f $fragment_ion_tol - - -p $precursor_ion_tol - - $allow_multi_isotope_search - - $acetyl_protein_nterm - - $cleavage_semi - - $keep_spectra - - --threads $threads - - </command> - - <inputs> - <conditional name="database"> - <param name="source_select" type="select" label="Database source"> - <option value="built_in">Built-In</option> - <option value="input_ref" selected="true">Your Upload File</option> - </param> - <when value="built_in"> - <param name="dbkey" type="select" format="text" > - <label>Database</label> - <options from_file="pepxml_databases.loc"> - <column name="name" index="0" /> - <column name="value" index="2" /> - </options> - </param> - </when> - <when value="input_ref"> - <param name="fasta_file" type="data" format="fasta" label="Uploaded FASTA file" /> - </when> - </conditional> - - <conditional name="tandem_params"> - <param name="source_select" type="select" label="Baseline Parameters"> - <option value="built_in" selected="true">Built-In</option> - <option value="input_ref">Custom parameter file</option> - </param> - <when value="built_in"> - <param name="paramskey" type="select" format="text" > - <label>Paramset</label> - <option value="isb_native">ISB Native</option> - <option value="isb_kscore">ISB K-Score</option> - </param> - </when> - <when value="input_ref"> - <param name="params_file" type="data" format="xml" label="Custom X!Tandem Parameters" /> - </when> - </conditional> - - <param name="input_file" type="data" format="mzml,mgf" multiple="false" label="MSMS File" help="A file with MS/MS data"/> - - <param name="variable_mods" format="text" type="select" multiple="true" label="Variable Modifications" help="Hold the appropriate key while - clicking to select multiple items"> - <options from_file="tandem_mods.loc"> - <column name="name" index="0" /> - <column name="value" index="2" /> - </options> - </param> - - <repeat name="custom_variable_mods" title="Custom Variable Modifications" help="You can specify a modification when present in a motif. For instance, 0.998@N!{P}[ST] is a deamidation modification on N only if it is present in an N[any but P][S or T] motif (N-glycosite)."> - <param name="custom_mod" type="text"> - </param> - </repeat> - - - <param name="fixed_mods" format="text" type="select" multiple="true" label="Fixed Modifications" help="Hold the appropriate key while - clicking to select multiple items"> - <options from_file="tandem_mods.loc"> - <column name="name" index="0" /> - <column name="value" index="2" /> - </options> - </param> - - <repeat name="custom_fix_mods" title="Custom Fixed Modifications" help="You can specify a modification when present in a motif. For instance, 0.998@N!{P}[ST] is a deamidation modification on N only if it is present in an N[any but P][S or T] motif (N-glycosite)."> - <param name="custom_mod" type="text"> - </param> - </repeat> - - <param name="acetyl_protein_nterm" type="boolean" label="Allow N-terminal protein acetylation as a variable modification" truevalue="-y" falsevalue="" /> - - - <param name="missed_cleavages" type="select" format="text" help="Allow peptides to contain up to this many missed enzyme cleavage sites"> - <label>Missed Cleavages Allowed</label> - <option value="0">0</option> - <option value="1">1</option> - <option value="2">2</option> - </param> - - <param name="cleavage_semi" type="boolean" label="Allow semi-cleaved peptides" help="This can increase search time dramatically" truevalue="--cleavage-semi" falsevalue=""/> - - <param name="keep_spectra" type="boolean" label="Keep Spectra" help="Include spectra in the output" truevalue="--output-spectra" falsevalue=""/> - - <param name="threads" type="integer" value="1" label="Threads" help="Number of threads to use for search. Maximum is 16"/> - - <param name="enzyme" type="select" format="text"> - <label>Enzyme</label> - <option value="[R]|{P}">argc - [R]|{P}</option> - <option value="[X]|[D]">aspn - [X]|[D]</option> - <option value="[FLMWY]|{P}">chymotrypsin - [FLMWY]|{P}</option> - <option value="[R]|[X]">clostripain - [R]|[X]</option> - <option value="[M]|{P}">cnbr - [M]|{P}</option> - <option value="[AGILV]|{P}">elastase - [AGILV]|{P}</option> - <option value="[D]|{P}">formicacid - [D]|{P}</option> - <option value="[DE]|{P}">gluc - [DE]|{P}</option> - <option value="[E]|{P}">gluc_bicarb - [E]|{P}</option> - <option value="[W]|[X]">iodosobenzoate - [W]|[X]</option> - <option value="[K]|{P}">lysc - [K]|{P}</option> - <option value="[K]|[X]">lysc-p - [K]|[X]</option> - <option value="[X]|[K]">lysn - [X]|[K]</option> - <option value="[X]|[AKRS]">lysn_promisc - [X]|[AKRS]</option> - <option value="[X]|[X]">nonspecific - [X]|[X]</option> - <option value="[FL]|[X]">pepsina - [FL]|[X]</option> - <option value="[P]|[X]">protein_endopeptidase - [P]|[X]</option> - <option value="[E]|[X]">staph_protease - [E]|[X]</option> - <option value="[FMWY]|{P},[KR]|{P},[X]|[D]">tca - [FMWY]|{P},[KR]|{P},[X]|[D]</option> - <option value="[KR]|{P}" selected="true">trypsin - [KR]|{P}</option> - <option value="[FKLMRWY]|{P}">trypsin/chymotrypsin - [FKLMRWY]|{P}</option> - <option value="[KR]|{P},[M]|{P}">trypsin/cnbr - [KR]|{P},[M]|{P}</option> - <option value="[DEKR]|{P}">trypsin_gluc - [DEKR]|{P}</option> - </param> - - - <param name="fragment_ion_tol" help="Fragment Ion Tolerance in Daltons" type="float" value="0.65" min="0" max="10000" label="Fragment ion tolerance"/> - - <param name="precursor_ion_tol" help="Precursor Ion Tolerance (Da or ppm)" type="float" value="100" min="0" max="10000" label="Precursor ion tolerance"/> - <param name="precursor_tolu" type="select" format="text"> - <label>Precursor Ion Tolerance Units</label> - <option value="ppm">ppm</option> - <option value="Da">Da</option> - </param> - - <param name="allow_multi_isotope_search" type="boolean" label="Allow multi-isotope search" help="This allows peptide candidates in windows around -1 Da and -2 Da from the acquired mass to be considered. Only applicable when the minus/plus window above is set to less than 0.5 Da. Good for accurate-mass instruments for which the reported precursor mass is not corrected to the monoisotopic mass." truevalue="" falsevalue=""/> - - </inputs> - - - <outputs> - <data format="tandem" name="output" metadata_source="input_file" label="X!Tandem_vs_${database.dbkey if $database.has_key('dbkey') else $database.fasta_file.display_name}.${input_file.display_name}.${input_file.display_name}.tandem"/> - </outputs> - - - <help> - -**What it does** - -Runs an MS/MS database search using the X!Tandem search engine. Output is in the form of a pepXML file containing identified peptides along with their raw search scores. - ----- - -**References** - -Please see http://www.thegpm.org/GPM/references.html for details of references describing the X!Tandem search engine. - - </help> - -</tool>
--- a/tandem_to_pepxml.xml Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,29 +0,0 @@ -<tool id="tandem_to_pepxml_1" name="Tandem to pepXML" version="1.0.1"> - <requirements> - <requirement type="package" version="1.2.7">protk</requirement> - <requirement type="package" version="4.6.3">trans_proteomic_pipeline</requirement> - </requirements> - - <description>Converts a tandem result file to pepXML</description> - -<command>tandem_to_pepxml.rb - $input_file - - -o $output - -</command> -<inputs> - - - <param name="input_file" type="data" format="tandem" multiple="false" label="Input File" help="X!Tandem results file"/> - -</inputs> -<outputs> - <data format="raw_pepxml" metadata_source="input_file" name="output" label="${input_file.display_name}.pepXML" /> -</outputs> - -<help> - Convert X!Tandem results to pepXML -</help> - -</tool>
--- a/tool-data/pepxml_databases.loc.sample Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,13 +0,0 @@ -#This file lists the names of protein databases installed locally in protk. -# These are used by omssa and x!tandem as well as the "mascot to pepxml" tool -# In order to combine search results with Interprophet searches must be run against an identical database -# -# Entries should follow the be structured as follows -# Display_name omssa_tandem_dbname dbkey -# -# -Swissprot spall_ spall spall_ -Combined PlasmboDB (falciparum) and Swissprot Human plasmodb_pfalciparum_sphuman_ plasmodb_pfalciparum_sphuman plasmodb_pfalciparum_sphuman_ -Swissprot Human sphuman_ sphuman sphuman_ -Combined Swissprot/TRembl Human sptrhuman_ sptrhuman sptrhuman_ -Swissprot Mouse spmouse_ spmouse spmouse_
--- a/tool-data/tandem_mods.loc.sample Fri Jun 13 17:48:00 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -#This file lists the names of inbuilt chemical modifications accepted by X!Tandem -# -# -Carbamidomethyl C carbamidomethyl_c_ 57.021464@C carbamidomethyl_c_ -Glycocapture-N glycocapture_n_ 0.998@N!{P}[ST] glycocapture_n_ -Oxidation M oxidation_m_ 15.994915@M oxidation_m_ \ No newline at end of file