Mercurial > repos > galaxyp > openms_nucleicacidsearchengine
diff NucleicAcidSearchEngine.xml @ 5:a19e844b82ad draft default tip
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
| author | galaxyp |
|---|---|
| date | Fri, 14 Jun 2024 21:31:16 +0000 |
| parents | 92864c71ac6a |
| children |
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--- a/NucleicAcidSearchEngine.xml Thu Dec 01 19:13:13 2022 +0000 +++ b/NucleicAcidSearchEngine.xml Fri Jun 14 21:31:16 2024 +0000 @@ -1,8 +1,7 @@ -<?xml version='1.0' encoding='UTF-8'?> <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.--> -<!--Proposed Tool Section: [Utilities]--> +<!--Proposed Tool Section: [RNA]--> <tool id="NucleicAcidSearchEngine" name="NucleicAcidSearchEngine" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05"> - <description>Annotate nucleic acid identifications to MS/MS spectra.</description> + <description>Annotate nucleic acid identifications to MS/MS spectra</description> <macros> <token name="@EXECUTABLE@">NucleicAcidSearchEngine</token> <import>macros.xml</import> @@ -15,14 +14,14 @@ ## Preprocessing mkdir in && -ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' && +cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' && #if $database: mkdir database && - ln -s '$database' 'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)' && + cp '$database' 'database/${re.sub("[^\w\-_]", "_", $database.element_identifier)}.$gxy2omsext($database.ext)' && #end if #if $digest: mkdir digest && - ln -s '$digest' 'digest/${re.sub("[^\w\-_]", "_", $digest.element_identifier)}.$gxy2omsext($digest.ext)' && + cp '$digest' 'digest/${re.sub("[^\w\-_]", "_", $digest.element_identifier)}.$gxy2omsext($digest.ext)' && #end if mkdir out && #if "id_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') @@ -118,37 +117,37 @@ <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile> </configfiles> <inputs> - <param argument="-in" type="data" format="mzml" optional="false" label="Input file: spectra" help=" select mzml data sets(s)"/> + <param argument="-in" type="data" format="mzml" label="Input file: spectra" help=" select mzml data sets(s)"/> <param argument="-database" type="data" format="fasta" optional="true" label="Input file: sequence database" help="Required unless 'digest' is set select fasta data sets(s)"/> <param argument="-digest" type="data" format="sqlite" optional="true" label="Input file: pre-digested sequence database" help="Can be used instead of 'database'. Sets all 'oligo:...' parameters select sqlite data sets(s)"/> <section name="precursor" title="Precursor (parent ion) options" help="" expanded="false"> - <param name="mass_tolerance" argument="-precursor:mass_tolerance" type="float" optional="true" value="10.0" label="Precursor mass tolerance (+/- around uncharged precursor mass)" help=""/> - <param name="mass_tolerance_unit" argument="-precursor:mass_tolerance_unit" type="select" optional="true" label="Unit of precursor mass tolerance" help=""> + <param name="mass_tolerance" argument="-precursor:mass_tolerance" type="float" value="10.0" label="Precursor mass tolerance (+/- around uncharged precursor mass)" help=""/> + <param name="mass_tolerance_unit" argument="-precursor:mass_tolerance_unit" type="select" label="Unit of precursor mass tolerance" help=""> <option value="Da">Da</option> <option value="ppm" selected="true">ppm</option> <expand macro="list_string_san" name="mass_tolerance_unit"/> </param> - <param name="min_charge" argument="-precursor:min_charge" type="integer" optional="true" value="-1" label="Minimum precursor charge to be considered" help=""/> - <param name="max_charge" argument="-precursor:max_charge" type="integer" optional="true" value="-20" label="Maximum precursor charge to be considered" help=""/> + <param name="min_charge" argument="-precursor:min_charge" type="integer" value="-1" label="Minimum precursor charge to be considered" help=""/> + <param name="max_charge" argument="-precursor:max_charge" type="integer" value="-20" label="Maximum precursor charge to be considered" help=""/> <param name="include_unknown_charge" argument="-precursor:include_unknown_charge" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Include MS2 spectra with unknown precursor charge - try to match them in any possible charge between 'min_charge' and 'max_charge', at the risk of a higher error rate" help=""/> <param name="use_avg_mass" argument="-precursor:use_avg_mass" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Use average instead of monoisotopic precursor masses (appropriate for low-resolution instruments)" help=""/> <param name="use_adducts" argument="-precursor:use_adducts" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Consider possible salt adducts (see 'precursor:potential_adducts') when matching precursor masses" help=""/> - <param name="potential_adducts" argument="-precursor:potential_adducts" type="text" optional="true" value="Na:+" label="Adducts considered to explain mass differences" help="Format: 'Element:Charge(+/-)', i.e. the number of '+' or '-' indicates the charge, e.g. 'Ca:++' indicates +2. Only used if 'precursor:use_adducts' is set (space separated list, in order to allow for spaces in list items surround them by single quotes)"> + <param name="potential_adducts" argument="-precursor:potential_adducts" type="text" value="Na:+" label="Adducts considered to explain mass differences" help="Format: 'Element:Charge(+/-)', i.e. the number of '+' or '-' indicates the charge, e.g. 'Ca:++' indicates +2. Only used if 'precursor:use_adducts' is set (space separated list, in order to allow for spaces in list items surround them by single quotes)"> <expand macro="list_string_val" name="potential_adducts"/> <expand macro="list_string_san" name="potential_adducts"/> </param> - <param name="isotopes" argument="-precursor:isotopes" type="text" optional="true" value="0 1 2 3 4" label="Correct for mono-isotopic peak misassignments" help="E.g.: 1 = precursor may be misassigned to the first isotopic peak. Ignored if 'use_avg_mass' is set (space separated list, in order to allow for spaces in list items surround them by single quotes)"> + <param name="isotopes" argument="-precursor:isotopes" type="text" value="0 1 2 3 4" label="Correct for mono-isotopic peak misassignments" help="E.g.: 1 = precursor may be misassigned to the first isotopic peak. Ignored if 'use_avg_mass' is set (space separated list, in order to allow for spaces in list items surround them by single quotes)"> <expand macro="list_integer_valsan" name="isotopes"/> </param> </section> <section name="fragment" title="Fragment (Product Ion) Options" help="" expanded="false"> - <param name="mass_tolerance" argument="-fragment:mass_tolerance" type="float" optional="true" value="10.0" label="Fragment mass tolerance (+/- around fragment m/z)" help=""/> - <param name="mass_tolerance_unit" argument="-fragment:mass_tolerance_unit" type="select" optional="true" label="Unit of fragment mass tolerance" help=""> + <param name="mass_tolerance" argument="-fragment:mass_tolerance" type="float" value="10.0" label="Fragment mass tolerance (+/- around fragment m/z)" help=""/> + <param name="mass_tolerance_unit" argument="-fragment:mass_tolerance_unit" type="select" label="Unit of fragment mass tolerance" help=""> <option value="Da">Da</option> <option value="ppm" selected="true">ppm</option> <expand macro="list_string_san" name="mass_tolerance_unit"/> </param> - <param name="ions" argument="-fragment:ions" multiple="true" type="select" optional="true" label="Fragment ions to include in theoretical spectra" help=""> + <param name="ions" argument="-fragment:ions" type="select" multiple="true" optional="false" label="Fragment ions to include in theoretical spectra" help=""> <option value="a-B" selected="true">a-B</option> <option value="a" selected="true">a</option> <option value="b" selected="true">b</option> @@ -162,182 +161,337 @@ </param> </section> <section name="modifications" title="Modification options" help="" expanded="false"> - <param name="variable" argument="-modifications:variable" multiple="true" type="select" optional="true" label="Variable modifications" help=""> - <option value="m1Am">m1Am</option> - <option value="m1Gm">m1Gm</option> - <option value="m1Im">m1Im</option> - <option value="m1acp3Y">m1acp3Y</option> - <option value="m1A">m1A</option> - <option value="m1G">m1G</option> - <option value="m1I">m1I</option> - <option value="m1Y">m1Y</option> - <option value="m28A">m28A</option> - <option value="msms2i6A">msms2i6A</option> - <option value="ges2U">ges2U</option> + <param name="variable" argument="-modifications:variable" type="select" multiple="true" optional="true" label="Variable modifications" help=""> + <option value="io6A">io6A</option> + <option value="s2U">s2U</option> <option value="k2C">k2C</option> - <option value="m2A">m2A</option> - <option value="ms2ct6A">ms2ct6A</option> + <option value="m2Gm">m2Gm</option> + <option value="Ym">Ym</option> + <option value="f5Cm">f5Cm</option> + <option value="Qbase">Qbase</option> + <option value="ac4Cm">ac4Cm</option> + <option value="imG-14">imG-14</option> + <option value="cm5s2U">cm5s2U</option> + <option value="mnm5s2U">mnm5s2U</option> + <option value="m227G">m227G</option> + <option value="yW-58">yW-58</option> + <option value="I">I</option> + <option value="g6A">g6A</option> + <option value="nm5U">nm5U</option> + <option value="m7G">m7G</option> + <option value="s2Um">s2Um</option> + <option value="Y">Y</option> + <option value="hm5C">hm5C</option> + <option value="m5U">m5U</option> + <option value="preQ0">preQ0</option> + <option value="o2yW">o2yW</option> + <option value="m5Um">m5Um</option> + <option value="preQ1">preQ1</option> + <option value="m66Am">m66Am</option> + <option value="ac6A">ac6A</option> <option value="ms2io6A">ms2io6A</option> - <option value="ms2hn6A">ms2hn6A</option> - <option value="ms2i6A">ms2i6A</option> - <option value="ms2m6A">ms2m6A</option> - <option value="ms2t6A">ms2t6A</option> - <option value="se2U">se2U</option> - <option value="s2Um">s2Um</option> - <option value="s2C">s2C</option> - <option value="s2U">s2U</option> <option value="Am">Am</option> - <option value="Cm">Cm</option> - <option value="Gm">Gm</option> <option value="Im">Im</option> - <option value="Ym">Ym</option> - <option value="Um">Um</option> - <option value="mcmo5Um">mcmo5Um</option> - <option value="Ar(p)">Ar(p)</option> - <option value="Gr(p)">Gr(p)</option> - <option value="(pN)2'3'>p">(pN)2'3'>p</option> - <option value="hm5Cm">hm5Cm</option> - <option value="m3Um">m3Um</option> + <option value="mnm5U">mnm5U</option> + <option value="m22G">m22G</option> + <option value="t6A">t6A</option> + <option value="m8A">m8A</option> + <option value="m7GpppN">m7GpppN</option> + <option value="m27GpppN">m27GpppN</option> + <option value="m227GpppN">m227GpppN</option> + <option value="mpppN">mpppN</option> + <option value="m28A">m28A</option> <option value="acp3D">acp3D</option> <option value="acp3Y">acp3Y</option> - <option value="acp3U">acp3U</option> - <option value="m3C">m3C</option> + <option value="imG">imG</option> + <option value="D">D</option> + <option value="N">N</option> + <option value="C+">C+</option> + <option value="m27Gm">m27Gm</option> + <option value="ho5C">ho5C</option> + <option value="inm5U">inm5U</option> + <option value="inm5Um">inm5Um</option> + <option value="inm5s2U">inm5s2U</option> + <option value="pppN">pppN</option> + <option value="GpppN">GpppN</option> + <option value="CoApN">CoApN</option> + <option value="m44C">m44C</option> + <option value="acCoApN">acCoApN</option> + <option value="malonyl-CoApN">malonyl-CoApN</option> + <option value="succinyl-CoApN">succinyl-CoApN</option> + <option value="ppN">ppN</option> + <option value="NADpN">NADpN</option> + <option value="m6t6A">m6t6A</option> + <option value="OHyWy">OHyWy</option> + <option value="pG(pN)">pG(pN)</option> + <option value="ncm5s2U">ncm5s2U</option> + <option value="nchm5U">nchm5U</option> + <option value="mchm5Um">mchm5Um</option> + <option value="pN">pN</option> + <option value="ges2U">ges2U</option> + <option value="cmnm5ges2U">cmnm5ges2U</option> + <option value="mnm5ges2U">mnm5ges2U</option> + <option value="nm5ges2U">nm5ges2U</option> + <option value="m5D">m5D</option> + <option value="mmpN">mmpN</option> + <option value="mpN">mpN</option> + <option value="5'-OH-N">5'-OH-N</option> + <option value="N2'3'cp">N2'3'cp</option> + <option value="ct6A">ct6A</option> + <option value="hm6A">hm6A</option> + <option value="f6A">f6A</option> + <option value="cnm5U">cnm5U</option> + <option value="mcmo5Um">mcmo5Um</option> + <option value="m5C">m5C</option> + <option value="ms2ct6A">ms2ct6A</option> + <option value="ht6A">ht6A</option> + <option value="msms2i6A">msms2i6A</option> + <option value="hm5Cm">hm5Cm</option> + <option value="pY">pY</option> + <option value="pm5C">pm5C</option> + <option value="ps2U">ps2U</option> + <option value="hn6A">hn6A</option> + <option value="pD">pD</option> + <option value="pm2G">pm2G</option> + <option value="pm66A">pm66A</option> + <option value="pGm">pGm</option> + <option value="pm5U">pm5U</option> + <option value="pm22G">pm22G</option> + <option value="pm3U">pm3U</option> + <option value="m5Cm">m5Cm</option> + <option value="Ar(p)">Ar(p)</option> + <option value="pac4C">pac4C</option> + <option value="pCm">pCm</option> + <option value="pppG">pppG</option> + <option value="pm7G">pm7G</option> + <option value="pm1A">pm1A</option> + <option value="pUm">pUm</option> + <option value="pAm">pAm</option> + <option value="pm4Cm">pm4Cm</option> + <option value="pC2'3'cp">pC2'3'cp</option> + <option value="tm5U">tm5U</option> + <option value="pm6A">pm6A</option> + <option value="pyW">pyW</option> + <option value="pm1G">pm1G</option> + <option value="pA2'3'cp">pA2'3'cp</option> + <option value="ps4U">ps4U</option> + <option value="pI">pI</option> + <option value="ppG">ppG</option> + <option value="pm2A">pm2A</option> + <option value="m1G">m1G</option> + <option value="pmcm5s2U">pmcm5s2U</option> + <option value="cmnm5Um">cmnm5Um</option> + <option value="pse2U">pse2U</option> + <option value="pt6A">pt6A</option> + <option value="pf5C">pf5C</option> + <option value="pppA">pppA</option> + <option value="pG">pG</option> + <option value="pG2'3'cp">pG2'3'cp</option> + <option value="pms2i6A">pms2i6A</option> + <option value="pcmo5U">pcmo5U</option> + <option value="Xm">Xm</option> + <option value="pm44C">pm44C</option> + <option value="pi6A">pi6A</option> + <option value="phm5C">phm5C</option> + <option value="pU">pU</option> + <option value="pAr(p)">pAr(p)</option> + <option value="pac4Cm">pac4Cm</option> + <option value="pGp">pGp</option> + <option value="m1I">m1I</option> + <option value="pU2'3'cp">pU2'3'cp</option> + <option value="mcm5U">mcm5U</option> + <option value="Gm">Gm</option> + <option value="pm4C">pm4C</option> + <option value="ncm5Um">ncm5Um</option> + <option value="pm5Um">pm5Um</option> + <option value="pmnm5U">pmnm5U</option> + <option value="pm3C">pm3C</option> + <option value="m5s2U">m5s2U</option> + <option value="yW">yW</option> + <option value="pC">pC</option> + <option value="pm6t6A">pm6t6A</option> + <option value="f5C">f5C</option> + <option value="pAp">pAp</option> + <option value="m1Am">m1Am</option> + <option value="m1Im">m1Im</option> + <option value="ApppN">ApppN</option> + <option value="AppppN">AppppN</option> + <option value="ApppppN">ApppppN</option> + <option value="m6ApppN">m6ApppN</option> + <option value="m6AppppN">m6AppppN</option> + <option value="m6ApppppN">m6ApppppN</option> + <option value="m7GppppN">m7GppppN</option> + <option value="Gr(p)">Gr(p)</option> + <option value="pm1Am">pm1Am</option> + <option value="pm1Gm">pm1Gm</option> + <option value="pm1Im">pm1Im</option> + <option value="pm1acp3Y">pm1acp3Y</option> + <option value="pm1I">pm1I</option> + <option value="pm1Y">pm1Y</option> + <option value="pk2C">pk2C</option> + <option value="ps2C">ps2C</option> + <option value="pm3Y">pm3Y</option> + <option value="nm5s2U">nm5s2U</option> + <option value="pm5Cm">pm5Cm</option> + <option value="pmchm5U">pmchm5U</option> + <option value="pinm5Um">pinm5Um</option> + <option value="pinm5s2U">pinm5s2U</option> + <option value="pinm5U">pinm5U</option> + <option value="pnm5U">pnm5U</option> + <option value="pncm5U">pncm5U</option> + <option value="pchm5U">pchm5U</option> + <option value="pcmnm5U">pcmnm5U</option> + <option value="pcm5U">pcm5U</option> + <option value="m2G">m2G</option> + <option value="pho5U">pho5U</option> + <option value="pmcm5Um">pmcm5Um</option> + <option value="pmcm5U">pmcm5U</option> + <option value="pmo5U">pmo5U</option> + <option value="pm5D">pm5D</option> + <option value="pmimG">pmimG</option> + <option value="phm5Cm">phm5Cm</option> + <option value="pIm">pIm</option> + <option value="pYm">pYm</option> + <option value="pmcmo5Um">pmcmo5Um</option> + <option value="m2A">m2A</option> + <option value="pGr(p)">pGr(p)</option> + <option value="pm28A">pm28A</option> + <option value="pmsms2i6A">pmsms2i6A</option> + <option value="pges2U">pges2U</option> + <option value="pms2ct6A">pms2ct6A</option> + <option value="pms2io6A">pms2io6A</option> + <option value="pms2hn6A">pms2hn6A</option> + <option value="pms2m6A">pms2m6A</option> + <option value="pms2t6A">pms2t6A</option> + <option value="ps2Um">ps2Um</option> + <option value="pm3Um">pm3Um</option> + <option value="pacp3D">pacp3D</option> + <option value="pacp3U">pacp3U</option> + <option value="pimG-14">pimG-14</option> + <option value="pmchm5Um">pmchm5Um</option> + <option value="pnm5ges2U">pnm5ges2U</option> + <option value="pnm5se2U">pnm5se2U</option> + <option value="pnm5s2U">pnm5s2U</option> + <option value="pnchm5U">pnchm5U</option> + <option value="pncm5Um">pncm5Um</option> + <option value="m4Cm">m4Cm</option> + <option value="pncm5s2U">pncm5s2U</option> + <option value="pcm5s2U">pcm5s2U</option> + <option value="pcmnm5Um">pcmnm5Um</option> + <option value="pcmnm5ges2U">pcmnm5ges2U</option> + <option value="pcmnm5se2U">pcmnm5se2U</option> + <option value="pcmnm5s2U">pcmnm5s2U</option> + <option value="pcnm5U">pcnm5U</option> + <option value="pf5Cm">pf5Cm</option> + <option value="pho5C">pho5C</option> + <option value="pm5s2U">pm5s2U</option> + <option value="m27G">m27G</option> + <option value="m22Gm">m22Gm</option> + <option value="pmnm5ges2U">pmnm5ges2U</option> + <option value="pmnm5se2U">pmnm5se2U</option> + <option value="pmnm5s2U">pmnm5s2U</option> + <option value="ptm5s2U">ptm5s2U</option> + <option value="ptm5U">ptm5U</option> + <option value="pyW-86">pyW-86</option> + <option value="pyW-72">pyW-72</option> + <option value="pyW-58">pyW-58</option> + <option value="ppreQ1">ppreQ1</option> + <option value="ppreQ0">ppreQ0</option> + <option value="m66A">m66A</option> + <option value="pm8A">pm8A</option> + <option value="pC+">pC+</option> + <option value="pG+">pG+</option> + <option value="pct6A">pct6A</option> + <option value="poQ">poQ</option> + <option value="pgalQ">pgalQ</option> + <option value="pgluQ">pgluQ</option> + <option value="pht6A">pht6A</option> + <option value="pOHyW">pOHyW</option> + <option value="pimG2">pimG2</option> + <option value="gluQ">gluQ</option> + <option value="pmanQ">pmanQ</option> + <option value="pOHyWy">pOHyWy</option> + <option value="pm27Gm">pm27Gm</option> + <option value="pQ">pQ</option> + <option value="pOHyWx">pOHyWx</option> + <option value="pmcmo5U">pmcmo5U</option> + <option value="pimG">pimG</option> + <option value="pm44Cm">pm44Cm</option> + <option value="pm2Gm">pm2Gm</option> + <option value="pm22Gm">pm22Gm</option> + <option value="ncm5U">ncm5U</option> + <option value="pm6Am">pm6Am</option> + <option value="pm66Am">pm66Am</option> + <option value="pio6A">pio6A</option> + <option value="pac6A">pac6A</option> + <option value="pf6A">pf6A</option> + <option value="pg6A">pg6A</option> + <option value="phm6A">phm6A</option> + <option value="phn6A">phn6A</option> + <option value="cm5U">cm5U</option> + <option value="pm27G">pm27G</option> + <option value="pm227G">pm227G</option> + <option value="pA">pA</option> + <option value="cmnm5s2U">cmnm5s2U</option> + <option value="cmo5U">cmo5U</option> <option value="m3Y">m3Y</option> <option value="m3U">m3U</option> - <option value="imG-14">imG-14</option> - <option value="s4U">s4U</option> - <option value="m5Cm">m5Cm</option> - <option value="m5Um">m5Um</option> - <option value="mchm5Um">mchm5Um</option> - <option value="mchm5U">mchm5U</option> - <option value="inm5s2U">inm5s2U</option> - <option value="inm5Um">inm5Um</option> - <option value="inm5U">inm5U</option> - <option value="nm5ges2U">nm5ges2U</option> - <option value="nm5se2U">nm5se2U</option> - <option value="nm5s2U">nm5s2U</option> - <option value="nm5U">nm5U</option> - <option value="nchm5U">nchm5U</option> - <option value="ncm5s2U">ncm5s2U</option> - <option value="ncm5Um">ncm5Um</option> - <option value="ncm5U">ncm5U</option> - <option value="chm5U">chm5U</option> - <option value="cm5s2U">cm5s2U</option> - <option value="cmnm5ges2U">cmnm5ges2U</option> + <option value="ms2m6A">ms2m6A</option> + <option value="Um">Um</option> + <option value="ms2i6A">ms2i6A</option> + <option value="m3C">m3C</option> <option value="cmnm5se2U">cmnm5se2U</option> - <option value="cmnm5s2U">cmnm5s2U</option> - <option value="cmnm5Um">cmnm5Um</option> - <option value="cmnm5U">cmnm5U</option> - <option value="cm5U">cm5U</option> - <option value="cnm5U">cnm5U</option> - <option value="f5Cm">f5Cm</option> - <option value="f5C">f5C</option> - <option value="ho5C">ho5C</option> - <option value="hm5C">hm5C</option> + <option value="ms2t6A">ms2t6A</option> + <option value="i6A">i6A</option> + <option value="m3Um">m3Um</option> + <option value="mcmo5U">mcmo5U</option> + <option value="mimG">mimG</option> + <option value="oQ">oQ</option> + <option value="preQ1base">preQ1base</option> + <option value="nm5se2U">nm5se2U</option> + <option value="m1Gm">m1Gm</option> <option value="ho5U">ho5U</option> + <option value="Q">Q</option> + <option value="xG">xG</option> <option value="mcm5s2U">mcm5s2U</option> - <option value="mcm5Um">mcm5Um</option> - <option value="mcm5U">mcm5U</option> + <option value="m44Cm">m44Cm</option> + <option value="s4U">s4U</option> + <option value="xC">xC</option> + <option value="yW-86">yW-86</option> + <option value="xA">xA</option> + <option value="chm5U">chm5U</option> <option value="mo5U">mo5U</option> - <option value="m5s2U">m5s2U</option> - <option value="mnm5ges2U">mnm5ges2U</option> - <option value="mnm5se2U">mnm5se2U</option> - <option value="mnm5s2U">mnm5s2U</option> - <option value="mnm5U">mnm5U</option> - <option value="m5C">m5C</option> - <option value="m5D">m5D</option> - <option value="m5U">m5U</option> - <option value="tm5s2U">tm5s2U</option> - <option value="tm5U">tm5U</option> - <option value="CoA(pN)">CoA(pN)</option> - <option value="acCoA(pN)">acCoA(pN)</option> - <option value="malonyl-CoA(pN)">malonyl-CoA(pN)</option> - <option value="succinyl-CoA(pN)">succinyl-CoA(pN)</option> - <option value="p(pN)">p(pN)</option> - <option value="5'-OH-N">5'-OH-N</option> - <option value="(pN)">(pN)</option> - <option value="NAD(pN)">NAD(pN)</option> - <option value="pp(pN)">pp(pN)</option> - <option value="yW-86">yW-86</option> + <option value="acp3U">acp3U</option> + <option value="xU">xU</option> <option value="yW-72">yW-72</option> - <option value="yW-58">yW-58</option> - <option value="preQ1tRNA">preQ1tRNA</option> - <option value="preQ0tRNA">preQ0tRNA</option> - <option value="m7G">m7G</option> - <option value="m7Gpp(pN)">m7Gpp(pN)</option> - <option value="m8A">m8A</option> - <option value="m2Gm">m2Gm</option> - <option value="m27Gm">m27Gm</option> - <option value="m27G">m27G</option> - <option value="m27Gpp(pN)">m27Gpp(pN)</option> - <option value="m22Gm">m22Gm</option> - <option value="m227G">m227G</option> - <option value="m227Gpp(pN)">m227Gpp(pN)</option> - <option value="m22G">m22G</option> - <option value="m2G">m2G</option> - <option value="m4Cm">m4Cm</option> - <option value="m44Cm">m44Cm</option> - <option value="m44C">m44C</option> - <option value="ac4Cm">ac4Cm</option> + <option value="mnm5se2U">mnm5se2U</option> + <option value="ms2hn6A">ms2hn6A</option> + <option value="m1acp3Y">m1acp3Y</option> + <option value="mcm5Um">mcm5Um</option> <option value="ac4C">ac4C</option> + <option value="m6Am">m6Am</option> + <option value="m1A">m1A</option> + <option value="Cm">Cm</option> + <option value="mchm5U">mchm5U</option> + <option value="galQ">galQ</option> + <option value="cmnm5U">cmnm5U</option> + <option value="m1Y">m1Y</option> + <option value="imG2">imG2</option> <option value="m4C">m4C</option> - <option value="m6Am">m6Am</option> - <option value="m66Am">m66Am</option> - <option value="m66A">m66A</option> - <option value="io6A">io6A</option> - <option value="ac6A">ac6A</option> - <option value="f6A">f6A</option> - <option value="g6A">g6A</option> - <option value="hm6A">hm6A</option> - <option value="hn6A">hn6A</option> - <option value="i6A">i6A</option> - <option value="m6t6A">m6t6A</option> + <option value="manQ">manQ</option> + <option value="tm5s2U">tm5s2U</option> + <option value="s2C">s2C</option> + <option value="OHyWx">OHyWx</option> + <option value="se2U">se2U</option> + <option value="preQ0base">preQ0base</option> <option value="m6A">m6A</option> - <option value="t6A">t6A</option> - <option value="Qbase">Qbase</option> - <option value="C+">C+</option> - <option value="mm(pN)">mm(pN)</option> - <option value="m(pN)">m(pN)</option> + <option value="OHyW">OHyW</option> + <option value="xX">xX</option> <option value="G+">G+</option> - <option value="ct6A">ct6A</option> - <option value="D">D</option> - <option value="oQ">oQ</option> - <option value="galQ">galQ</option> - <option value="mpp(pN)">mpp(pN)</option> - <option value="gluQ">gluQ</option> - <option value="pG(pN)">pG(pN)</option> - <option value="Gpp(pN)">Gpp(pN)</option> - <option value="ht6A">ht6A</option> - <option value="OHyW">OHyW</option> - <option value="I">I</option> - <option value="imG2">imG2</option> - <option value="manQ">manQ</option> - <option value="OHyWy">OHyWy</option> - <option value="mimG">mimG</option> - <option value="o2yW">o2yW</option> - <option value="preQ0base">preQ0base</option> - <option value="preQ1base">preQ1base</option> - <option value="Y">Y</option> - <option value="Q">Q</option> - <option value="OHyWx">OHyWx</option> - <option value="Xm">Xm</option> - <option value="xX">xX</option> - <option value="xA">xA</option> - <option value="xC">xC</option> - <option value="xG">xG</option> - <option value="xU">xU</option> - <option value="N">N</option> - <option value="cmo5U">cmo5U</option> - <option value="mcmo5U">mcmo5U</option> - <option value="yW">yW</option> - <option value="imG">imG</option> - <option value="dA">dA</option> - <option value="dC">dC</option> - <option value="dG">dG</option> - <option value="dU">dU</option> - <option value="dT">dT</option> <option value="3'-p">3'-p</option> <option value="5'-p">5'-p</option> + <option value="5'-p*">5'-p*</option> + <option value="3'-c">3'-c</option> <option value="mA">mA</option> <option value="mC">mC</option> <option value="mG">mG</option> @@ -365,43 +519,57 @@ <option value="mmmG?">mmmG?</option> <option value="ac4C/f5Cm?">ac4C/f5Cm?</option> <option value="acp3U/cmnm5Um?">acp3U/cmnm5Um?</option> + <option value="dA">dA</option> + <option value="dC">dC</option> + <option value="dG">dG</option> + <option value="dU">dU</option> + <option value="dT">dT</option> + <option value="A*">A*</option> + <option value="C*">C*</option> + <option value="G*">G*</option> + <option value="U*">U*</option> + <option value="dA*">dA*</option> + <option value="dC*">dC*</option> + <option value="dG*">dG*</option> + <option value="dU*">dU*</option> + <option value="dT*">dT*</option> <expand macro="list_string_san" name="variable"/> </param> - <param name="variable_max_per_oligo" argument="-modifications:variable_max_per_oligo" type="integer" optional="true" value="2" label="Maximum number of residues carrying a variable modification per candidate oligonucleotide" help=""/> + <param name="variable_max_per_oligo" argument="-modifications:variable_max_per_oligo" type="integer" value="2" label="Maximum number of residues carrying a variable modification per candidate oligonucleotide" help=""/> <param name="resolve_ambiguities" argument="-modifications:resolve_ambiguities" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Attempt to resolve ambiguous modifications" help="(e.g. 'mA?' for 'mA'/'Am') based on a-B ions.. This incurs a performance cost because two modifications have to be considered for each case.. Requires a-B ions to be enabled in parameter 'fragment:ions'"/> </section> <section name="oligo" title="Oligonucleotide (digestion) options (ignored if 'digest' input is used)" help="" expanded="false"> - <param name="min_size" argument="-oligo:min_size" type="integer" optional="true" value="5" label="Minimum size an oligonucleotide must have after digestion to be considered in the search" help=""/> - <param name="max_size" argument="-oligo:max_size" type="integer" optional="true" value="0" label="Maximum size an oligonucleotide must have after digestion to be considered in the search, leave at 0 for no limit" help=""/> - <param name="missed_cleavages" argument="-oligo:missed_cleavages" type="integer" optional="true" value="1" label="Number of missed cleavages" help=""/> - <param name="enzyme" argument="-oligo:enzyme" type="select" optional="true" label="The enzyme used for RNA digestion" help=""> - <option value="RNase_T1">RNase_T1</option> - <option value="cusativin">cusativin</option> + <param name="min_size" argument="-oligo:min_size" type="integer" value="5" label="Minimum size an oligonucleotide must have after digestion to be considered in the search" help=""/> + <param name="max_size" argument="-oligo:max_size" type="integer" value="0" label="Maximum size an oligonucleotide must have after digestion to be considered in the search, leave at 0 for no limit" help=""/> + <param name="missed_cleavages" argument="-oligo:missed_cleavages" type="integer" value="1" label="Number of missed cleavages" help=""/> + <param name="enzyme" argument="-oligo:enzyme" type="select" label="The enzyme used for RNA digestion" help=""> + <option value="RNase_A">RNase_A</option> + <option value="RNase_MC1">RNase_MC1</option> <option value="RNase_H">RNase_H</option> <option value="mazF">mazF</option> + <option value="cusativin">cusativin</option> + <option value="RNase_T1">RNase_T1</option> <option value="colicin_E5">colicin_E5</option> <option value="no cleavage" selected="true">no cleavage</option> + <option value="unspecific cleavage">unspecific cleavage</option> <option value="RNase_U2">RNase_U2</option> - <option value="RNase_A">RNase_A</option> - <option value="RNase_MC1">RNase_MC1</option> - <option value="unspecific cleavage">unspecific cleavage</option> <expand macro="list_string_san" name="enzyme"/> </param> </section> <section name="report" title="Reporting Options" help="" expanded="false"> - <param name="top_hits" argument="-report:top_hits" type="integer" optional="true" min="0" value="1" label="Maximum number of top-scoring hits per spectrum that are reported ('0' for all hits)" help=""/> + <param name="top_hits" argument="-report:top_hits" type="integer" min="0" value="1" label="Maximum number of top-scoring hits per spectrum that are reported ('0' for all hits)" help=""/> </section> <section name="fdr" title="False Discovery Rate options" help="" expanded="false"> <param name="decoy_pattern" argument="-fdr:decoy_pattern" type="text" optional="true" value="" label="String used as part of the accession to annotate decoy sequences" help="(e.g. 'DECOY_'). Leave empty to skip the FDR/q-value calculation"> <expand macro="list_string_san" name="decoy_pattern"/> </param> - <param name="cutoff" argument="-fdr:cutoff" type="float" optional="true" min="0.0" max="1.0" value="1.0" label="Cut-off for FDR filtering; search hits with higher q-values will be removed" help=""/> + <param name="cutoff" argument="-fdr:cutoff" type="float" min="0.0" max="1.0" value="1.0" label="Cut-off for FDR filtering; search hits with higher q-values will be removed" help=""/> <param name="remove_decoys" argument="-fdr:remove_decoys" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Do not score hits to decoy sequences and remove them when filtering" help=""/> </section> <expand macro="adv_opts_macro"> <param argument="-decharge_ms2" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Decharge the MS2 spectra for scoring" help=""/> <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/> - <param argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help=""> + <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true"> <expand macro="list_string_san" name="test"/> </param> </expand> @@ -439,7 +607,8 @@ <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter> </data> </outputs> - <tests><!-- UTILS_NucleicAcidSearchEngine_1 --> + <tests> + <!-- TOPP_NucleicAcidSearchEngine_1 --> <test expect_num_outputs="5"> <section name="adv_opts"> <param name="decharge_ms2" value="false"/> @@ -448,10 +617,10 @@ </section> <param name="in" value="NucleicAcidSearchEngine_1.mzML"/> <param name="database" value="NucleicAcidSearchEngine_1.fasta"/> - <output name="out" file="NucleicAcidSearchEngine_12_out.mzTab" compare="sim_size" delta_frac="0.7" ftype="mztab"/> - <output name="id_out" file="NucleicAcidSearchEngine_11_out.idXML" compare="sim_size" delta_frac="0.7" ftype="idxml"/> - <output name="db_out" file="NucleicAcidSearchEngine_13_out.tmp" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> - <output name="digest_out" file="NucleicAcidSearchEngine_1_digest.oms" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> + <output name="out" value="NucleicAcidSearchEngine_12_out.mzTab" compare="sim_size" delta_frac="0.7" ftype="mztab"/> + <output name="id_out" value="NucleicAcidSearchEngine_11_out.idXML" compare="sim_size" delta_frac="0.7" ftype="idxml"/> + <output name="db_out" value="NucleicAcidSearchEngine_13_out.tmp" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> + <output name="digest_out" value="NucleicAcidSearchEngine_1_digest.oms" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> <section name="precursor"> <param name="mass_tolerance" value="5.0"/> <param name="mass_tolerance_unit" value="ppm"/> @@ -459,7 +628,7 @@ <param name="max_charge" value="-14"/> <param name="include_unknown_charge" value="true"/> <param name="use_avg_mass" value="false"/> - <param name="use_adducts" value="false"/> + <param name="use_adducts" value="true"/> <param name="potential_adducts" value=""K:+" "Na:+" "Na2:++" "K2:++" "NaK:++" "K3:+++" "Na3:+++" "NaK2:+++" "Na2K:+++""/> <param name="isotopes" value="0 1 2"/> </section> @@ -469,7 +638,6 @@ <param name="ions" value="a-B,c,w,y"/> </section> <section name="modifications"> - <param name="variable"/> <param name="variable_max_per_oligo" value="2"/> <param name="resolve_ambiguities" value="false"/> </section> @@ -493,8 +661,11 @@ <is_valid_xml/> </assert_contents> </output> + <assert_stdout> + <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/> + </assert_stdout> </test> - <!-- UTILS_NucleicAcidSearchEngine_2 --> + <!-- TOPP_NucleicAcidSearchEngine_2 --> <test expect_num_outputs="4"> <section name="adv_opts"> <param name="decharge_ms2" value="false"/> @@ -503,9 +674,9 @@ </section> <param name="in" value="NucleicAcidSearchEngine_1.mzML"/> <param name="digest" value="NucleicAcidSearchEngine_1_digest.oms"/> - <output name="out" file="NucleicAcidSearchEngine_12_out.mzTab" compare="sim_size" delta_frac="0.7" ftype="mztab"/> - <output name="id_out" file="NucleicAcidSearchEngine_11_out.idXML" compare="sim_size" delta_frac="0.7" ftype="idxml"/> - <output name="db_out" file="NucleicAcidSearchEngine_23_out.tmp" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> + <output name="out" value="NucleicAcidSearchEngine_12_out.mzTab" compare="sim_size" delta_frac="0.7" ftype="mztab"/> + <output name="id_out" value="NucleicAcidSearchEngine_11_out.idXML" compare="sim_size" delta_frac="0.7" ftype="idxml"/> + <output name="db_out" value="NucleicAcidSearchEngine_23_out.tmp" compare="sim_size" delta_frac="0.7" ftype="sqlite"/> <section name="precursor"> <param name="mass_tolerance" value="5.0"/> <param name="mass_tolerance_unit" value="ppm"/> @@ -513,7 +684,7 @@ <param name="max_charge" value="-14"/> <param name="include_unknown_charge" value="true"/> <param name="use_avg_mass" value="false"/> - <param name="use_adducts" value="false"/> + <param name="use_adducts" value="true"/> <param name="potential_adducts" value=""K:+" "Na:+" "Na2:++" "K2:++" "NaK:++" "K3:+++" "Na3:+++" "NaK2:+++" "Na2K:+++""/> <param name="isotopes" value="0 1 2"/> </section> @@ -523,7 +694,6 @@ <param name="ions" value="a-B,c,w,y"/> </section> <section name="modifications"> - <param name="variable"/> <param name="variable_max_per_oligo" value="2"/> <param name="resolve_ambiguities" value="false"/> </section> @@ -547,11 +717,14 @@ <is_valid_xml/> </assert_contents> </output> + <assert_stdout> + <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/> + </assert_stdout> </test> </tests> <help><![CDATA[Annotate nucleic acid identifications to MS/MS spectra. -For more information, visit http://www.openms.de/doxygen/release/2.8.0/html/UTILS_NucleicAcidSearchEngine.html]]></help> +For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_NucleicAcidSearchEngine.html]]></help> <expand macro="references"/> </tool>