Mercurial > repos > galaxyp > openms_accuratemasssearch

annotate AccurateMassSearch.xml @ 12:4f9d07638178 draft

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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit f608f41d45664d04d3124c6ebc791bf8a566b3c5
author galaxyp
date Wed, 15 May 2019 06:58:08 -0400
parents da5f4a5cb1e2
children 5e756121804a
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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
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3 <!--Proposed Tool Section: [Utilities]-->
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4 <tool id="AccurateMassSearch" name="AccurateMassSearch" version="2.3.0">
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5 <description>Match MS signals to molecules from a database by mass.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">AccurateMassSearch</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="references"/>
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11 <expand macro="stdio"/>
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12 <expand macro="requirements"/>
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13 <command detect_errors="aggressive"><![CDATA[AccurateMassSearch
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15 #if $param_in:
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16 -in $param_in
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17 #end if
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18 #if $param_out:
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19 -out $param_out
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20 #end if
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21 #if $param_out_annotation:
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22 -out_annotation $param_out_annotation
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23 #end if
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24 #if $param_positive_adducts:
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25 -positive_adducts $param_positive_adducts
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26 #end if
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27 #if $param_negative_adducts:
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28 -negative_adducts $param_negative_adducts
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29 #end if
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30 -db:mapping
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31 #for token in $param_db_mapping:
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32 $token
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33 #end for
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34 -db:struct
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35 #for token in $param_db_struct:
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36 $token
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37 #end for
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38 #if $param_algorithm_mass_error_value:
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39 -algorithm:mass_error_value $param_algorithm_mass_error_value
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40 #end if
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41 #if $param_algorithm_mass_error_unit:
1
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42 -algorithm:mass_error_unit
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43 #if " " in str($param_algorithm_mass_error_unit):
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44 "$param_algorithm_mass_error_unit"
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45 #else
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46 $param_algorithm_mass_error_unit
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47 #end if
0
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48 #end if
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49 #if $param_algorithm_ionization_mode:
1
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50 -algorithm:ionization_mode
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51 #if " " in str($param_algorithm_ionization_mode):
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52 "$param_algorithm_ionization_mode"
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53 #else
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54 $param_algorithm_ionization_mode
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55 #end if
0
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56 #end if
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57 #if $param_algorithm_isotopic_similarity:
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58 -algorithm:isotopic_similarity
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59 #end if
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60 #if $param_algorithm_keep_unidentified_masses:
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61 -algorithm:keep_unidentified_masses
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62 #end if
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63 #if $param_algorithm_mzTab_exportIsotopeIntensities:
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64 -algorithm:mzTab:exportIsotopeIntensities $param_algorithm_mzTab_exportIsotopeIntensities
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65 #end if
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66 #if $adv_opts.adv_opts_selector=='advanced':
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67 #if $adv_opts.param_force:
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68 -force
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69 #end if
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70 #end if
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71 ]]></command>
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72 <inputs>
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73 <param name="param_in" type="data" format="featurexml,consensusxml" optional="False" label="featureXML or consensusXML file" help="(-in) "/>
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74 <param name="param_positive_adducts" type="data" format="tabular" optional="False" value="CHEMISTRY/PositiveAdducts.tsv" label="This file contains the list of potential positive adducts that will be looked for in the database" help="(-positive_adducts) Edit the list if you wish to exclude/include adducts. By default CHEMISTRY/PositiveAdducts.tsv in OpenMS/share is used! If empty, the default will be used"/>
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75 <param name="param_negative_adducts" type="data" format="tabular" optional="False" value="CHEMISTRY/NegativeAdducts.tsv" label="This file contains the list of potential negative adducts that will be looked for in the database" help="(-negative_adducts) Edit the list if you wish to exclude/include adducts. By default CHEMISTRY/NegativeAdducts.tsv in OpenMS/share is used! If empty, the default will be used"/>
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76 <param name="param_db_mapping" type="data" format="tabular" multiple="true" optional="False" size="30" value="CHEMISTRY/HMDBMappingFile.tsv" label="Database input file(s), containing three tab-separated columns of mass, formula, identifie" help="(-mapping) If 'mass' is 0, it is re-computed from the molecular sum formula. By default CHEMISTRY/HMDBMappingFile.tsv in OpenMS/share is used! If empty, the default will be used">
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77 <sanitizer>
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78 <valid initial="string.printable">
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79 <remove value="'"/>
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80 <remove value="&quot;"/>
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81 </valid>
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82 </sanitizer>
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83 </param>
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84 <param name="param_db_struct" type="data" format="tabular" multiple="true" optional="False" size="30" value="CHEMISTRY/HMDB2StructMapping.tsv" label="Database input file(s), containing four tab-separated columns of identifier, name, SMILES, INCHI.The identifier should match with mapping file" help="(-struct) SMILES and INCHI are reported in the output, but not used otherwise. By default CHEMISTRY/HMDB2StructMapping.tsv in OpenMS/share is used! If empty, the default will be used">
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85 <sanitizer>
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86 <valid initial="string.printable">
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87 <remove value="'"/>
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88 <remove value="&quot;"/>
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89 </valid>
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90 </sanitizer>
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91 </param>
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92 <param name="param_algorithm_mass_error_value" type="float" value="5.0" label="Tolerance allowed for accurate mass search" help="(-mass_error_value) "/>
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93 <param name="param_algorithm_mass_error_unit" display="radio" type="select" optional="False" value="ppm" label="Unit of mass error (ppm or Da)" help="(-mass_error_unit) ">
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94 <option value="ppm" selected="true">ppm</option>
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95 <option value="Da">Da</option>
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96 </param>
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97 <param name="param_algorithm_ionization_mode" display="radio" type="select" optional="False" value="positive" label="Positive or negative ionization mode?" help="(-ionization_mode) If 'auto' is used, the first feature of the input map must contain the meta-value 'scan_polarity'. If its missing, the tool will exit with error">
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98 <option value="positive" selected="true">positive</option>
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99 <option value="negative">negative</option>
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100 <option value="auto">auto</option>
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101 </param>
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102 <param name="param_algorithm_isotopic_similarity" display="radio" type="boolean" truevalue="-algorithm:isotopic_similarity" falsevalue="" checked="false" optional="True" label="Computes a similarity score for each hit (only if the feature exhibits at least two isotopic mass traces)" help="(-isotopic_similarity) "/>
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103 <param name="param_algorithm_keep_unidentified_masses" display="radio" type="boolean" truevalue="-algorithm:keep_unidentified_masses" falsevalue="" checked="false" optional="True" label="Keep features that did not yield any DB hit" help="(-keep_unidentified_masses) "/>
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104 <param name="param_algorithm_mzTab_exportIsotopeIntensities" type="integer" min="0" optional="True" value="0" label="[featureXML input only] Number of extra columns in mzTab output, which provide intensities up to the x'th isotope" help="(-exportIsotopeIntensities) '0' to deactivate, '1' for monoisotopic peak, etc. If a feature does not have a certain isotope, 'null' will be reported"/>
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105 <expand macro="advanced_options">
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106 <param name="param_force" display="radio" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
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107 </expand>
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108 </inputs>
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109 <outputs>
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110 <data name="param_out" format="tabular"/>
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111 <data name="param_out_annotation" metadata_source="param_in" format="input"/>
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112 </outputs>
12
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113 <help>Match MS signals to molecules from a database by mass.
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114
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115
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116 For more information, visit https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.3.0/html/UTILS_AccurateMassSearch.html</help>
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117 </tool>