Mercurial > repos > bimib > cobraxy
diff cobraxy-9688ad27287b/COBRAxy/flux_to_map.xml @ 90:a48b2e06ebe7 draft
Uploaded
author | luca_milaz |
---|---|
date | Sun, 13 Oct 2024 11:35:56 +0000 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/cobraxy-9688ad27287b/COBRAxy/flux_to_map.xml Sun Oct 13 11:35:56 2024 +0000 @@ -0,0 +1,244 @@ +<tool id="FluxToMap" name="Metabolic Flux Enrichment Analysis" version="2.0.0"> + <macros> + <import>marea_macros.xml</import> + </macros> + + <requirements> + <requirement type="package" version="1.24.4">numpy</requirement> + <requirement type="package" version="2.0.3">pandas</requirement> + <requirement type="package" version="0.13.0">seaborn</requirement> + <requirement type="package" version="1.10.1">scipy</requirement> + <requirement type="package" version="1.5.1">svglib</requirement> + <requirement type="package" version="2.2.3">pyvips</requirement> + <requirement type="package" version="2.7.1">cairosvg</requirement> + <requirement type="package" version="0.29.0">cobra</requirement> + <requirement type="package" version="5.2.2">lxml</requirement> + </requirements> + + <command detect_errors="exit_code"> + <![CDATA[ + python $__tool_directory__/flux_to_map.py + + --tool_dir $__tool_directory__ + --option $cond.type_selector + --out_log $log + --color_map $color_map + + #if $cond.type_selector == 'datasets': + + --input_datas_fluxes + #for $data in $cond.input_datasets_fluxes: + ${data.input_fluxes} + #end for + + --names_fluxes + #for $data in $cond.input_datasets_fluxes: + ${data.input_name_fluxes} + #end for + + #elif $cond.type_selector == 'dataset_class': + + --input_data_fluxes $input_data_fluxes + --input_class_fluxes $input_class_fluxes + + #end if + + --comparison ${comparis.comparison} + #if $comparis.comparison == 'onevsmany' + --control '${cond.comparis.controlgroup}' + #end if + + --choice_map '${cond_choice_map.choice_map}' + #if $cond_choice_map.choice_map == 'Custom': + --custom_map ${cond_choice_map.custom_map} + #end if + + #if $advanced.choice == 'true': + --pValue ${advanced.pValue} + --fChange ${advanced.fChange} + --generate_svg ${advanced.generateSvg} + --generate_pdf ${advanced.generatePdf} + #else + --pValue 0.05 + --fChange 1.2 + --generate_svg false + --generate_pdf true + #end if + ]]> + </command> + + <inputs> + + <conditional name="cond"> + <param name="type_selector" argument="--option" type="select" label="Input format:"> + <option value="datasets" selected="true">Fluxes of group 1 + Fluxes of group 2 + ... + Fluxes of group N</option> + <option value="dataset_class">All fluxes + sample group specification</option> + </param> + + <when value="datasets"> + <repeat name="input_datasets_fluxes" title="Fluxes dataset" min="2"> + <param name="input_fluxes" argument="--input_datas_fluxes" type="data" format="tabular, csv, tsv" label="add dataset" /> + <param name="input_name_fluxes" argument="--names_fluxes" type="text" label="Dataset's name:" value="Dataset" help="Default: Dataset" /> + </repeat> + </when> + + <when value="dataset_class"> + <param name="input_data_fluxes" argument="--input_data_fluxes" type="data" format="tabular, csv, tsv" label="All fluxes" /> + <param name="input_class_fluxes" argument="--input_class_fluxes" type="data" format="tabular, csv, tsv" label="Sample group specification" /> + </when> + </conditional> + + <conditional name="comparis"> + <param name="comparison" argument="--comparison" type="select" label="Groups comparison:"> + <option value="manyvsmany" selected="true">One vs One</option> + <option value="onevsrest">One vs All</option> + <option value="onevsmany">One vs Control</option> + </param> + <when value="onevsmany"> + <param name="controlgroup" argument="--controlgroup" type="text" label="Control group label:" value="0" help="Name of group label to be compared to others"/> + </when> + </conditional> + + <conditional name="cond_choice_map"> + <param name="choice_map" argument="--choice_map" type="select" label="Choose metabolic map:"> + <option value="ENGRO2" selected="true">ENGRO2</option> + <option value="HMRcore" >HMRcore</option> + <option value="Custom">Custom</option> + </param> + + <when value="Custom"> + <param name="custom_map" argument="--custom_map" type="data" format="xml, svg" label="custom-map.svg"/> + </when> + </conditional> + + <param name="color_map" argument="--color_map" type="select" label="Color map:"> + <option value="viridis" selected="true">Viridis</option> + <option value="jet">Jet</option> + </param> + + <conditional name="advanced"> + <param name="choice" type="boolean" checked="false" label="Use advanced options?" help="Use this options to choose custom parameters for evaluation: pValue, Fold-Change threshold, how to solve (A and NaN) and specify output maps."> + <option value="true" selected="true">No</option> + <option value="false">Yes</option> + </param> + + <when value="true"> + <param name="pValue" argument="--pValue" type="float" size="20" value="0.05" max="1" min="0" label="P-value threshold:" help="min value 0" /> + <param name="fChange" argument="--fChange" type="float" size="20" value="1.2" min="1" label="Fold-Change threshold:" help="min value 1" /> + <param name="generateSvg" argument="--generateSvg" type="boolean" checked="false" label="Generate SVG map" help="should the program generate an editable svg map of the processes?" /> + <param name="generatePdf" argument="--generatePdf" type="boolean" checked="true" label="Generate PDF map" help="should the program return a non editable (but displayble) pdf map of the processes?" /> + </when> + </conditional> + </inputs> + + <outputs> + <data format="txt" name="log" label="FluxToMap - Log" /> + <collection name="results" type="list" label="FluxToMap - Results"> + <discover_datasets pattern="__name_and_ext__" directory="result"/> + </collection> + </outputs> + + <help> + <![CDATA[ + +What it does +------------- + +This tool analyzes and visualizes differences in reactions fluxes of groups of samples, returned by the Flux Simulation tool, of groups of samples. + +Accepted files are: + - option 1) two or more fluxes datasets, each referring to samples in a given group. The user can specify a label for each group; + - option 2) one fluxes dataset and one group-file specifying the group each sample belongs to (e.g. the accepted group file is thought to be the one returned by the Clustering tool). + +Optional files: + - custom svg map. Graphical elements must have the same IDs of reactions. See HmrCore svg map for an example. + +The tool generates: + - 1) a tab-separated file: reporting fold-change and p-values of fluxes between a pair of conditions/classes; + - 2) a metabolic map file (downloadable as .svg): visualizing up- and down-regulated reactions between a pair of conditions/classes; + - 3) a log file (.txt). + +Output options: +To calculate P-Values and Fold-Changes and to enrich maps, comparisons are performed for each possible pair of groups (default option ‘One vs One’). + +Alternative options are: + - comparison of each group vs. the rest of samples (option ‘One vs Rest’) + - comparison of each group vs. a control group (option ‘One vs Control). If this option is selected the user must indicate the control group label. + +Output files will be named as classA_vs_classB. Reactions will conventionally be reported as up-regulated (down-regulated) if they are significantly more (less) active in class having label "classA". + +Example input +------------- + +"Fluxes of group 1 + Fluxes of group 2 + ... + Fluxes of group N" option: + +Fluxes Dataset 1: + ++------------+----------------+----------------+----------------+ +| Reaction ID| TCGAA62670 | TCGAA62671 | TCGAA62672 | ++============+================+================+================+ +| r1642 | 0.523167 | 0.371355 | 0.925661 | ++------------+----------------+----------------+----------------+ +| r1643 | 0.568765 | 0.765567 | 0.456789 | ++------------+----------------+----------------+----------------+ +| r1640 | 0.876545 | 0.768933 | 0.987654 | ++------------+----------------+----------------+----------------+ +| r1641 | 0.456788 | 0.876543 | 0.876542 | ++------------+----------------+----------------+----------------+ +| r1646 | 0.876543 | 0.786543 | 0.897654 | ++------------+----------------+----------------+----------------+ + +Fluxes Dataset 2: + ++------------+----------------+----------------+----------------+ +| Reaction ID| TCGAA62670 | TCGAA62671 | TCGAA62672 | ++============+================+================+================+ +| r1642 | 0.523167 | 0.371355 | 0.925661 | ++------------+----------------+----------------+----------------+ +| r1643 | 0.568765 | 0.765567 | 0.456789 | ++------------+----------------+----------------+----------------+ +| r1640 | 0.876545 | 0.768933 | 0.987654 | ++------------+----------------+----------------+----------------+ +| r1641 | 0.456788 | 0.876543 | 0.876542 | ++------------+----------------+----------------+----------------+ +| r1646 | 0.876543 | 0.786543 | 0.897654 | ++------------+----------------+----------------+----------------+ + +"Fluxes of all samples + sample group specification" option: + +Fluxes Dataset: + ++------------+----------------+----------------+----------------+ +| Reaction ID| TCGAA62670 | TCGAA62671 | TCGAA62672 | ++============+================+================+================+ +| r1642 | 0.523167 | 0.371355 | 0.925661 | ++------------+----------------+----------------+----------------+ +| r1643 | 0.568765 | 0.765567 | 0.456789 | ++------------+----------------+----------------+----------------+ +| r1640 | 0.876545 | 0.768933 | 0.987654 | ++------------+----------------+----------------+----------------+ +| r1641 | 0.456788 | 0.876543 | 0.876542 | ++------------+----------------+----------------+----------------+ +| r1646 | 0.876543 | 0.786543 | 0.897654 | ++------------+----------------+----------------+----------------+ + +Group-file + ++---------------+-----------+ +| Patient ID | Class | ++===============+===========+ +| TCGAAA3529 | MSI | ++---------------+-----------+ +| TCGAA62671 | MSS | ++---------------+-----------+ +| TCGAA62672 | MSI | ++---------------+-----------+ + + +**TIP**: If your dataset is not split into classes, use MaREA cluster analysis. + + +]]> + </help> + <expand macro="citations" /> +</tool> \ No newline at end of file