annotate FeatureLinkerUnlabeledKD.xml @ 13:902d0f778dcf 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 21:38:41 +0000
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1 <!--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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2 <!--Proposed Tool Section: [Feature Linking]-->
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3 <tool id="FeatureLinkerUnlabeledKD" name="FeatureLinkerUnlabeledKD" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
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4 <description>Groups corresponding features from multiple maps</description>
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5 <macros>
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6 <token name="@EXECUTABLE@">FeatureLinkerUnlabeledKD</token>
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7 <import>macros.xml</import>
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8 </macros>
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9 <expand macro="requirements"/>
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10 <expand macro="stdio"/>
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11 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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12 @EXT_FOO@
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13 #import re
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14
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15 ## Preprocessing
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16 mkdir in_cond.in &&
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17 #if $in_cond.in_select == "no"
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18 mkdir ${' '.join(["'in_cond.in/%s'" % (i) for i, f in enumerate($in_cond.in) if f])} &&
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19 ${' '.join(["cp '%s' 'in_cond.in/%s/%s.%s' && " % (f, i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])}
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20 #else
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21 cp '$in_cond.in' 'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)' &&
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22 #end if
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23 mkdir out &&
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24 #if $design:
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25 mkdir design &&
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26 cp '$design' 'design/${re.sub("[^\w\-_]", "_", $design.element_identifier)}.$gxy2omsext($design.ext)' &&
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27 #end if
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29 ## Main program call
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30
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31 set -o pipefail &&
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32 @EXECUTABLE@ -write_ctd ./ &&
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33 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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34 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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35 -in
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36 #if $in_cond.in_select == "no"
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37 ${' '.join(["'in_cond.in/%s/%s.%s'"%(i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])}
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38 #else
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39 'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)'
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40 #end if
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41 -out
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42 'out/output.${gxy2omsext("consensusxml")}'
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43 #if $design:
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44 -design
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45 'design/${re.sub("[^\w\-_]", "_", $design.element_identifier)}.$gxy2omsext($design.ext)'
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46 #end if
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47
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48 ## Postprocessing
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49 && mv 'out/output.${gxy2omsext("consensusxml")}' '$out'
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50 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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51 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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52 #end if]]></command>
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53 <configfiles>
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54 <inputs name="args_json" data_style="paths"/>
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55 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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56 </configfiles>
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57 <inputs>
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58 <conditional name="in_cond">
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59 <param name="in_select" type="select" label="Run tool in batch mode for -in">
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60 <option value="no">No: process all datasets jointly</option>
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61 <option value="yes">Yes: process each dataset in an independent job</option>
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62 </param>
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63 <when value="no">
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64 <param argument="-in" type="data" format="consensusxml,featurexml" multiple="true" label="input files separated by blanks" help=" select consensusxml,featurexml data sets(s)"/>
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65 </when>
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66 <when value="yes">
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67 <param argument="-in" type="data" format="consensusxml,featurexml" label="input files separated by blanks" help=" select consensusxml,featurexml data sets(s)"/>
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68 </when>
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69 </conditional>
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70 <param argument="-design" type="data" format="tabular" optional="true" label="input file containing the experimental design" help=" select tabular data sets(s)"/>
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71 <param argument="-keep_subelements" type="boolean" truevalue="true" falsevalue="false" checked="false" label="For consensusXML input only: If set, the sub-features of the inputs are transferred to the output" help=""/>
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72 <section name="algorithm" title="Algorithm parameters section" help="" expanded="false">
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73 <param name="mz_unit" argument="-algorithm:mz_unit" type="select" label="Unit of m/z tolerance" help="">
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74 <option value="ppm" selected="true">ppm</option>
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75 <option value="Da">Da</option>
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76 <expand macro="list_string_san" name="mz_unit"/>
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77 </param>
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78 <param name="nr_partitions" argument="-algorithm:nr_partitions" type="integer" min="1" value="100" label="Number of partitions in m/z space" help=""/>
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79 <section name="warp" title="" help="" expanded="false">
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80 <param name="enabled" argument="-algorithm:warp:enabled" type="boolean" truevalue="true" falsevalue="false" checked="true" label="Whether or not to internally warp feature RTs using LOWESS transformation before linking (reported RTs in results will always be the original RTs)" help=""/>
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81 <param name="rt_tol" argument="-algorithm:warp:rt_tol" type="float" min="0.0" value="100.0" label="Width of RT tolerance window (sec)" help=""/>
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82 <param name="mz_tol" argument="-algorithm:warp:mz_tol" type="float" min="0.0" value="5.0" label="m/z tolerance (in ppm or Da)" help=""/>
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83 <param name="max_pairwise_log_fc" argument="-algorithm:warp:max_pairwise_log_fc" type="float" value="0.5" label="Maximum absolute log10 fold change between two compatible signals during compatibility graph construction" help="Two signals from different maps will not be connected by an edge in the compatibility graph if absolute log fold change exceeds this limit (they might still end up in the same connected component, however). Note: this does not limit fold changes in the linking stage, only during RT alignment, where we try to find high-quality alignment anchor points. Setting this to a value &lt; 0 disables the FC check"/>
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84 <param name="min_rel_cc_size" argument="-algorithm:warp:min_rel_cc_size" type="float" min="0.0" max="1.0" value="0.5" label="Only connected components containing compatible features from at least max(2, (warp_min_occur * number_of_input_maps)) input maps are considered for computing the warping function" help=""/>
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85 <param name="max_nr_conflicts" argument="-algorithm:warp:max_nr_conflicts" type="integer" min="-1" value="0" label="Allow up to this many conflicts (features from the same map) per connected component to be used for alignment (-1 means allow any number of conflicts)" help=""/>
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86 </section>
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87 <section name="link" title="" help="" expanded="false">
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88 <param name="rt_tol" argument="-algorithm:link:rt_tol" type="float" min="0.0" value="30.0" label="Width of RT tolerance window (sec)" help=""/>
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89 <param name="mz_tol" argument="-algorithm:link:mz_tol" type="float" min="0.0" value="10.0" label="m/z tolerance (in ppm or Da)" help=""/>
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90 <param name="charge_merging" argument="-algorithm:link:charge_merging" type="select" label="whether to disallow charge mismatches (Identical), allow to link charge zero" help="(i.e., unknown charge state) with every charge state, or disregard charges (Any)">
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91 <option value="Identical">Identical</option>
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92 <option value="With_charge_zero" selected="true">With_charge_zero</option>
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93 <option value="Any">Any</option>
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94 <expand macro="list_string_san" name="charge_merging"/>
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95 </param>
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96 <param name="adduct_merging" argument="-algorithm:link:adduct_merging" type="select" label="whether to only allow the same adduct for linking (Identical), also allow linking features with adduct-free ones, or disregard adducts (Any)" help="">
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97 <option value="Identical">Identical</option>
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98 <option value="With_unknown_adducts">With_unknown_adducts</option>
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99 <option value="Any" selected="true">Any</option>
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100 <expand macro="list_string_san" name="adduct_merging"/>
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101 </param>
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102 </section>
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103 <section name="distance_RT" title="Distance component based on RT differences" help="" expanded="false">
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104 <param name="exponent" argument="-algorithm:distance_RT:exponent" type="float" min="0.0" value="1.0" label="Normalized RT differences ([0-1], relative to 'max_difference') are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help=""/>
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105 <param name="weight" argument="-algorithm:distance_RT:weight" type="float" min="0.0" value="1.0" label="Final RT distances are weighted by this facto" help=""/>
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106 </section>
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107 <section name="distance_MZ" title="Distance component based on m/z differences" help="" expanded="false">
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108 <param name="exponent" argument="-algorithm:distance_MZ:exponent" type="float" min="0.0" value="2.0" label="Normalized ([0-1], relative to 'max_difference') m/z differences are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help=""/>
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109 <param name="weight" argument="-algorithm:distance_MZ:weight" type="float" min="0.0" value="1.0" label="Final m/z distances are weighted by this facto" help=""/>
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110 </section>
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111 <section name="distance_intensity" title="Distance component based on differences in relative intensity (usually relative to highest peak in the whole data set)" help="" expanded="false">
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112 <param name="exponent" argument="-algorithm:distance_intensity:exponent" type="float" min="0.0" value="1.0" label="Differences in relative intensity ([0-1]) are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help=""/>
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113 <param name="weight" argument="-algorithm:distance_intensity:weight" type="float" min="0.0" value="1.0" label="Final intensity distances are weighted by this facto" help=""/>
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114 <param name="log_transform" argument="-algorithm:distance_intensity:log_transform" type="select" label="Log-transform intensities" help="If disabled, d = |int_f2 - int_f1| / int_max. If enabled, d = |log(int_f2 + 1) - log(int_f1 + 1)| / log(int_max + 1))">
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115 <option value="enabled" selected="true">enabled</option>
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116 <option value="disabled">disabled</option>
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117 <expand macro="list_string_san" name="log_transform"/>
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118 </param>
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119 </section>
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120 <section name="LOWESS" title="LOWESS parameters for internal RT transformations (only relevant if 'warp:enabled' is set to 'true')" help="" expanded="false">
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121 <param name="span" argument="-algorithm:LOWESS:span" type="float" min="0.0" max="1.0" value="0.666666666666667" label="Fraction of datapoints (f) to use for each local regression (determines the amount of smoothing)" help="Choosing this parameter in the range .2 to .8 usually results in a good fit"/>
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122 <param name="num_iterations" argument="-algorithm:LOWESS:num_iterations" type="integer" min="0" value="3" label="Number of robustifying iterations for lowess fitting" help=""/>
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123 <param name="delta" argument="-algorithm:LOWESS:delta" type="float" value="-1.0" label="Nonnegative parameter which may be used to save computations (recommended value is 0.01 of the range of the input" help="e.g. for data ranging from 1000 seconds to 2000 seconds, it could be set to 10). Setting a negative value will automatically do this"/>
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124 <param name="interpolation_type" argument="-algorithm:LOWESS:interpolation_type" type="select" label="Method to use for interpolation between datapoints computed by lowess" help="'linear': Linear interpolation. 'cspline': Use the cubic spline for interpolation. 'akima': Use an akima spline for interpolation">
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125 <option value="linear">linear</option>
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126 <option value="cspline" selected="true">cspline</option>
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127 <option value="akima">akima</option>
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128 <expand macro="list_string_san" name="interpolation_type"/>
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129 </param>
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130 <param name="extrapolation_type" argument="-algorithm:LOWESS:extrapolation_type" type="select" label="Method to use for extrapolation outside the data range" help="'two-point-linear': Uses a line through the first and last point to extrapolate. 'four-point-linear': Uses a line through the first and second point to extrapolate in front and and a line through the last and second-to-last point in the end. 'global-linear': Uses a linear regression to fit a line through all data points and use it for interpolation">
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131 <option value="two-point-linear">two-point-linear</option>
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132 <option value="four-point-linear" selected="true">four-point-linear</option>
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133 <option value="global-linear">global-linear</option>
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134 <expand macro="list_string_san" name="extrapolation_type"/>
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135 </param>
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136 </section>
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137 </section>
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138 <expand macro="adv_opts_macro">
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139 <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
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140 <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true">
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141 <expand macro="list_string_san" name="test"/>
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142 </param>
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143 </expand>
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144 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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145 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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146 </param>
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147 </inputs>
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148 <outputs>
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149 <data name="out" label="${tool.name} on ${on_string}: out" format="consensusxml"/>
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150 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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151 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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152 </data>
0
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153 </outputs>
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154 <tests>
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155 <!-- TOPP_FeatureLinkerUnlabeledKD_1 -->
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156 <test expect_num_outputs="2">
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157 <section name="adv_opts">
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158 <param name="force" value="false"/>
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159 <param name="test" value="true"/>
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160 </section>
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161 <conditional name="in_cond">
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162 <param name="in" value="FeatureLinkerUnlabeled_1_input1.featureXML,FeatureLinkerUnlabeled_1_input2.featureXML,FeatureLinkerUnlabeled_1_input3.featureXML"/>
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163 </conditional>
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164 <output name="out" value="FeatureLinkerUnlabeledKD_1_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
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165 <param name="keep_subelements" value="false"/>
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166 <section name="algorithm">
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167 <param name="mz_unit" value="Da"/>
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168 <param name="nr_partitions" value="1"/>
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169 <section name="warp">
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170 <param name="enabled" value="false"/>
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171 <param name="rt_tol" value="100.0"/>
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172 <param name="mz_tol" value="0.3"/>
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173 <param name="max_pairwise_log_fc" value="0.5"/>
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174 <param name="min_rel_cc_size" value="0.5"/>
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175 <param name="max_nr_conflicts" value="0"/>
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176 </section>
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177 <section name="link">
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178 <param name="rt_tol" value="100.0"/>
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179 <param name="mz_tol" value="0.3"/>
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180 <param name="charge_merging" value="With_charge_zero"/>
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181 <param name="adduct_merging" value="Any"/>
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182 </section>
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183 <section name="distance_RT">
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184 <param name="exponent" value="1.0"/>
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185 <param name="weight" value="1.0"/>
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186 </section>
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187 <section name="distance_MZ">
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188 <param name="exponent" value="2.0"/>
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189 <param name="weight" value="1.0"/>
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190 </section>
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191 <section name="distance_intensity">
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192 <param name="exponent" value="1.0"/>
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193 <param name="weight" value="1.0"/>
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194 <param name="log_transform" value="enabled"/>
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195 </section>
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196 <section name="LOWESS">
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197 <param name="span" value="0.666666666666667"/>
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198 <param name="num_iterations" value="3"/>
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199 <param name="delta" value="-1.0"/>
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200 <param name="interpolation_type" value="cspline"/>
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201 <param name="extrapolation_type" value="four-point-linear"/>
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202 </section>
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203 </section>
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204 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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205 <output name="ctd_out" ftype="xml">
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206 <assert_contents>
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207 <is_valid_xml/>
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208 </assert_contents>
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209 </output>
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210 <assert_stdout>
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211 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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212 </assert_stdout>
12
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213 </test>
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214 <!-- TOPP_FeatureLinkerUnlabeledKD_2 -->
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215 <test expect_num_outputs="2">
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216 <section name="adv_opts">
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217 <param name="force" value="false"/>
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218 <param name="test" value="true"/>
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219 </section>
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220 <conditional name="in_cond">
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221 <param name="in" value="FeatureLinkerUnlabeledKD_1_output_0.consensusXML,FeatureLinkerUnlabeledKD_1_output_1.consensusXML"/>
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222 </conditional>
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223 <output name="out" value="FeatureLinkerUnlabeledKD_2_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
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224 <param name="keep_subelements" value="true"/>
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225 <section name="algorithm">
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226 <param name="mz_unit" value="Da"/>
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227 <param name="nr_partitions" value="99999"/>
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228 <section name="warp">
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229 <param name="enabled" value="false"/>
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230 <param name="rt_tol" value="100.0"/>
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231 <param name="mz_tol" value="0.3"/>
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232 <param name="max_pairwise_log_fc" value="0.5"/>
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233 <param name="min_rel_cc_size" value="0.5"/>
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234 <param name="max_nr_conflicts" value="0"/>
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235 </section>
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236 <section name="link">
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237 <param name="rt_tol" value="100.0"/>
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238 <param name="mz_tol" value="0.3"/>
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239 <param name="charge_merging" value="With_charge_zero"/>
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240 <param name="adduct_merging" value="Any"/>
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241 </section>
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242 <section name="distance_RT">
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243 <param name="exponent" value="1.0"/>
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244 <param name="weight" value="1.0"/>
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245 </section>
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246 <section name="distance_MZ">
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247 <param name="exponent" value="2.0"/>
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248 <param name="weight" value="1.0"/>
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249 </section>
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250 <section name="distance_intensity">
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251 <param name="exponent" value="1.0"/>
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252 <param name="weight" value="1.0"/>
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253 <param name="log_transform" value="enabled"/>
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254 </section>
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255 <section name="LOWESS">
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256 <param name="span" value="0.666666666666667"/>
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257 <param name="num_iterations" value="3"/>
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258 <param name="delta" value="-1.0"/>
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259 <param name="interpolation_type" value="cspline"/>
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260 <param name="extrapolation_type" value="four-point-linear"/>
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261 </section>
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262 </section>
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263 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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264 <output name="ctd_out" ftype="xml">
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265 <assert_contents>
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266 <is_valid_xml/>
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267 </assert_contents>
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268 </output>
13
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269 <assert_stdout>
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270 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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271 </assert_stdout>
12
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272 </test>
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273 <!-- TOPP_FeatureLinkerUnlabeledKD_3 -->
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274 <test expect_num_outputs="2">
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275 <section name="adv_opts">
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276 <param name="force" value="false"/>
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277 <param name="test" value="true"/>
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278 </section>
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279 <conditional name="in_cond">
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280 <param name="in" value="FeatureLinkerUnlabeledQT_3_input1.featureXML,FeatureLinkerUnlabeledQT_3_input2.featureXML"/>
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281 </conditional>
13
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282 <output name="out" value="FeatureLinkerUnlabeledKD_3_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
12
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283 <param name="keep_subelements" value="false"/>
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284 <section name="algorithm">
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285 <param name="mz_unit" value="Da"/>
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286 <param name="nr_partitions" value="100"/>
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287 <section name="warp">
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288 <param name="enabled" value="false"/>
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289 <param name="rt_tol" value="100.0"/>
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290 <param name="mz_tol" value="0.3"/>
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291 <param name="max_pairwise_log_fc" value="0.5"/>
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292 <param name="min_rel_cc_size" value="0.5"/>
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293 <param name="max_nr_conflicts" value="0"/>
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294 </section>
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295 <section name="link">
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296 <param name="rt_tol" value="100.0"/>
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297 <param name="mz_tol" value="0.3"/>
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298 <param name="charge_merging" value="With_charge_zero"/>
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299 <param name="adduct_merging" value="Any"/>
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300 </section>
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301 <section name="distance_RT">
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302 <param name="exponent" value="1.0"/>
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303 <param name="weight" value="1.0"/>
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304 </section>
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305 <section name="distance_MZ">
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306 <param name="exponent" value="2.0"/>
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307 <param name="weight" value="1.0"/>
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308 </section>
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309 <section name="distance_intensity">
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310 <param name="exponent" value="1.0"/>
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311 <param name="weight" value="1.0"/>
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312 <param name="log_transform" value="enabled"/>
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313 </section>
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314 <section name="LOWESS">
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315 <param name="span" value="0.666666666666667"/>
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316 <param name="num_iterations" value="3"/>
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317 <param name="delta" value="-1.0"/>
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318 <param name="interpolation_type" value="cspline"/>
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319 <param name="extrapolation_type" value="four-point-linear"/>
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320 </section>
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321 </section>
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322 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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323 <output name="ctd_out" ftype="xml">
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324 <assert_contents>
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325 <is_valid_xml/>
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326 </assert_contents>
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327 </output>
13
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328 <assert_stdout>
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329 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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330 </assert_stdout>
12
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331 </test>
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332 <!-- TOPP_FeatureLinkerUnlabeledKD_4 -->
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333 <test expect_num_outputs="2">
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334 <section name="adv_opts">
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335 <param name="force" value="false"/>
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336 <param name="test" value="true"/>
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337 </section>
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338 <conditional name="in_cond">
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339 <param name="in" value="FeatureLinkerUnlabeledKD_dc_input1_0.featureXML,FeatureLinkerUnlabeledKD_dc_input2_0.featureXML,FeatureLinkerUnlabeledKD_dc_input3.featureXML,FeatureLinkerUnlabeledKD_dc_input1_1.featureXML,FeatureLinkerUnlabeledKD_dc_input2_1.featureXML"/>
12
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340 </conditional>
13
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341 <output name="out" value="FeatureLinkerUnlabeledKD_4_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
12
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342 <param name="keep_subelements" value="false"/>
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343 <section name="algorithm">
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344 <param name="mz_unit" value="ppm"/>
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345 <param name="nr_partitions" value="100"/>
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346 <section name="warp">
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347 <param name="enabled" value="true"/>
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348 <param name="rt_tol" value="100.0"/>
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349 <param name="mz_tol" value="5.0"/>
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350 <param name="max_pairwise_log_fc" value="0.5"/>
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351 <param name="min_rel_cc_size" value="0.5"/>
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352 <param name="max_nr_conflicts" value="0"/>
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353 </section>
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354 <section name="link">
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355 <param name="rt_tol" value="30.0"/>
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356 <param name="mz_tol" value="10.0"/>
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357 <param name="charge_merging" value="Identical"/>
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358 <param name="adduct_merging" value="Any"/>
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359 </section>
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360 <section name="distance_RT">
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361 <param name="exponent" value="1.0"/>
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362 <param name="weight" value="1.0"/>
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363 </section>
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364 <section name="distance_MZ">
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365 <param name="exponent" value="2.0"/>
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366 <param name="weight" value="1.0"/>
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367 </section>
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368 <section name="distance_intensity">
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369 <param name="exponent" value="1.0"/>
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370 <param name="weight" value="1.0"/>
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371 <param name="log_transform" value="enabled"/>
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372 </section>
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373 <section name="LOWESS">
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374 <param name="span" value="0.666666666666667"/>
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375 <param name="num_iterations" value="3"/>
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376 <param name="delta" value="-1.0"/>
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377 <param name="interpolation_type" value="cspline"/>
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378 <param name="extrapolation_type" value="four-point-linear"/>
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379 </section>
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380 </section>
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381 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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382 <output name="ctd_out" ftype="xml">
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383 <assert_contents>
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384 <is_valid_xml/>
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385 </assert_contents>
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386 </output>
13
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387 <assert_stdout>
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388 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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389 </assert_stdout>
12
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390 </test>
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391 <!-- TOPP_FeatureLinkerUnlabeledKD_5 -->
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392 <test expect_num_outputs="2">
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393 <section name="adv_opts">
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394 <param name="force" value="false"/>
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395 <param name="test" value="true"/>
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396 </section>
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397 <conditional name="in_cond">
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398 <param name="in" value="FeatureLinkerUnlabeledKD_dc_input1_0.featureXML,FeatureLinkerUnlabeledKD_dc_input2_0.featureXML,FeatureLinkerUnlabeledKD_dc_input3.featureXML,FeatureLinkerUnlabeledKD_dc_input1_1.featureXML,FeatureLinkerUnlabeledKD_dc_input2_1.featureXML"/>
12
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399 </conditional>
13
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400 <output name="out" value="FeatureLinkerUnlabeledKD_5_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
12
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401 <param name="keep_subelements" value="false"/>
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402 <section name="algorithm">
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403 <param name="mz_unit" value="ppm"/>
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404 <param name="nr_partitions" value="100"/>
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405 <section name="warp">
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406 <param name="enabled" value="true"/>
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407 <param name="rt_tol" value="100.0"/>
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408 <param name="mz_tol" value="5.0"/>
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409 <param name="max_pairwise_log_fc" value="0.5"/>
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410 <param name="min_rel_cc_size" value="0.5"/>
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411 <param name="max_nr_conflicts" value="0"/>
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412 </section>
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413 <section name="link">
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414 <param name="rt_tol" value="30.0"/>
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415 <param name="mz_tol" value="10.0"/>
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416 <param name="charge_merging" value="With_charge_zero"/>
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417 <param name="adduct_merging" value="Any"/>
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418 </section>
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419 <section name="distance_RT">
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420 <param name="exponent" value="1.0"/>
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421 <param name="weight" value="1.0"/>
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422 </section>
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423 <section name="distance_MZ">
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424 <param name="exponent" value="2.0"/>
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425 <param name="weight" value="1.0"/>
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426 </section>
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427 <section name="distance_intensity">
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428 <param name="exponent" value="1.0"/>
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429 <param name="weight" value="1.0"/>
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430 <param name="log_transform" value="enabled"/>
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431 </section>
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432 <section name="LOWESS">
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433 <param name="span" value="0.666666666666667"/>
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434 <param name="num_iterations" value="3"/>
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435 <param name="delta" value="-1.0"/>
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436 <param name="interpolation_type" value="cspline"/>
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437 <param name="extrapolation_type" value="four-point-linear"/>
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438 </section>
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439 </section>
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440 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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441 <output name="ctd_out" ftype="xml">
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442 <assert_contents>
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443 <is_valid_xml/>
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444 </assert_contents>
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445 </output>
13
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446 <assert_stdout>
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447 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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448 </assert_stdout>
12
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449 </test>
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450 <!-- TOPP_FeatureLinkerUnlabeledKD_6 -->
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451 <test expect_num_outputs="2">
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452 <section name="adv_opts">
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453 <param name="force" value="false"/>
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454 <param name="test" value="true"/>
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455 </section>
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456 <conditional name="in_cond">
13
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457 <param name="in" value="FeatureLinkerUnlabeledKD_dc_input1_0.featureXML,FeatureLinkerUnlabeledKD_dc_input2_0.featureXML,FeatureLinkerUnlabeledKD_dc_input3.featureXML,FeatureLinkerUnlabeledKD_dc_input1_1.featureXML,FeatureLinkerUnlabeledKD_dc_input2_1.featureXML"/>
12
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458 </conditional>
13
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459 <output name="out" value="FeatureLinkerUnlabeledKD_6_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
12
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460 <param name="keep_subelements" value="false"/>
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461 <section name="algorithm">
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462 <param name="mz_unit" value="ppm"/>
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463 <param name="nr_partitions" value="100"/>
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464 <section name="warp">
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465 <param name="enabled" value="true"/>
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466 <param name="rt_tol" value="100.0"/>
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467 <param name="mz_tol" value="5.0"/>
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468 <param name="max_pairwise_log_fc" value="0.5"/>
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469 <param name="min_rel_cc_size" value="0.5"/>
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470 <param name="max_nr_conflicts" value="0"/>
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471 </section>
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472 <section name="link">
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473 <param name="rt_tol" value="30.0"/>
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474 <param name="mz_tol" value="10.0"/>
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475 <param name="charge_merging" value="Any"/>
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476 <param name="adduct_merging" value="With_unknown_adducts"/>
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477 </section>
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478 <section name="distance_RT">
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479 <param name="exponent" value="1.0"/>
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480 <param name="weight" value="1.0"/>
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481 </section>
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482 <section name="distance_MZ">
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483 <param name="exponent" value="2.0"/>
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484 <param name="weight" value="1.0"/>
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485 </section>
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486 <section name="distance_intensity">
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487 <param name="exponent" value="1.0"/>
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galaxyp
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488 <param name="weight" value="1.0"/>
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489 <param name="log_transform" value="enabled"/>
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490 </section>
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491 <section name="LOWESS">
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492 <param name="span" value="0.666666666666667"/>
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493 <param name="num_iterations" value="3"/>
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494 <param name="delta" value="-1.0"/>
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495 <param name="interpolation_type" value="cspline"/>
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496 <param name="extrapolation_type" value="four-point-linear"/>
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497 </section>
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498 </section>
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499 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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500 <output name="ctd_out" ftype="xml">
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501 <assert_contents>
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502 <is_valid_xml/>
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503 </assert_contents>
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504 </output>
13
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505 <assert_stdout>
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506 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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507 </assert_stdout>
12
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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508 </test>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
509 <!-- TOPP_FeatureLinkerUnlabeledKD_7 -->
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510 <test expect_num_outputs="2">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
511 <section name="adv_opts">
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diff changeset
512 <param name="force" value="false"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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513 <param name="test" value="true"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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514 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
515 <conditional name="in_cond">
13
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diff changeset
516 <param name="in" value="FeatureLinkerUnlabeledKD_dc_input1_0.featureXML,FeatureLinkerUnlabeledKD_dc_input2_0.featureXML,FeatureLinkerUnlabeledKD_dc_input3.featureXML,FeatureLinkerUnlabeledKD_dc_input1_1.featureXML,FeatureLinkerUnlabeledKD_dc_input2_1.featureXML"/>
12
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517 </conditional>
13
902d0f778dcf planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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518 <output name="out" value="FeatureLinkerUnlabeledKD_7_output.consensusXML" compare="sim_size" delta_frac="0.7" ftype="consensusxml"/>
12
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diff changeset
519 <param name="keep_subelements" value="false"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
520 <section name="algorithm">
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diff changeset
521 <param name="mz_unit" value="ppm"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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522 <param name="nr_partitions" value="100"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
523 <section name="warp">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
524 <param name="enabled" value="true"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
525 <param name="rt_tol" value="100.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
526 <param name="mz_tol" value="5.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
527 <param name="max_pairwise_log_fc" value="0.5"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
528 <param name="min_rel_cc_size" value="0.5"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
529 <param name="max_nr_conflicts" value="0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
530 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
531 <section name="link">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
532 <param name="rt_tol" value="30.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
533 <param name="mz_tol" value="10.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
534 <param name="charge_merging" value="Any"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
535 <param name="adduct_merging" value="Identical"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
536 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
537 <section name="distance_RT">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
538 <param name="exponent" value="1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
539 <param name="weight" value="1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
540 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
541 <section name="distance_MZ">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
542 <param name="exponent" value="2.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
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diff changeset
543 <param name="weight" value="1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
544 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
545 <section name="distance_intensity">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
546 <param name="exponent" value="1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
547 <param name="weight" value="1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
548 <param name="log_transform" value="enabled"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
549 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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parents: 10
diff changeset
550 <section name="LOWESS">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
551 <param name="span" value="0.666666666666667"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
552 <param name="num_iterations" value="3"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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parents: 10
diff changeset
553 <param name="delta" value="-1.0"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
554 <param name="interpolation_type" value="cspline"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
555 <param name="extrapolation_type" value="four-point-linear"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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parents: 10
diff changeset
556 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
557 </section>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
558 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
559 <output name="ctd_out" ftype="xml">
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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parents: 10
diff changeset
560 <assert_contents>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
561 <is_valid_xml/>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
galaxyp
parents: 10
diff changeset
562 </assert_contents>
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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diff changeset
563 </output>
13
902d0f778dcf planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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parents: 12
diff changeset
564 <assert_stdout>
902d0f778dcf planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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parents: 12
diff changeset
565 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
902d0f778dcf planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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diff changeset
566 </assert_stdout>
12
718c0e2904cb planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
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567 </test>
8
2570414d1fd9 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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diff changeset
568 </tests>
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diff changeset
569 <help><![CDATA[Groups corresponding features from multiple maps.
0
b73b578a6c11 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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parents:
diff changeset
570
b73b578a6c11 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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571
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902d0f778dcf planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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572 For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_FeatureLinkerUnlabeledKD.html]]></help>
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2570414d1fd9 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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573 <expand macro="references"/>
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b73b578a6c11 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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574 </tool>