Mercurial > repos > tduigou > rp2paths
diff rp2paths.xml @ 0:2782bee7c5a6 draft
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
author | tduigou |
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date | Thu, 02 Dec 2021 12:27:28 +0000 |
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children | e3db7fb2c85e |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rp2paths.xml Thu Dec 02 12:27:28 2021 +0000 @@ -0,0 +1,108 @@ +<tool id="rp2paths" name="RP2paths" version="1.4.3"> + <description>Enumerate and seperate the different pathways generated by RetroPath2.0</description> + <requirements> + <requirement type="package" version="1.4.3">rp2paths</requirement> + </requirements> + <stdio> + <regex match="TIMEOUT:" level="fatal" /> + <regex match="ERROR:" level="fatal" /> + <regex match="WARNING:" level="warning" /> + </stdio> + <command detect_errors="exit_code"><![CDATA[ + #from os import path as os_path + cd /tmp && + #set outFolder = os_path.basename(str($master_pathways)) + mkdir '$outFolder' && + python -m rp2paths all + '$rp2_pathways' + --outdir '$outFolder' + --timeout '$adv.timeout' && + cp '$outFolder'/compounds.txt '$compounds' && + cp '$outFolder'/out_paths.csv '$master_pathways' && + rm -rf $outFolder + ]]></command> + <inputs> + <param name="rp2_pathways" type="data" format="csv" label="RetroPath2.0 Pathways" /> + <section name="adv" title="Advanced Options" expanded="false"> + <param name="timeout" type="integer" value="1800" label="Time Out" /> + </section> + </inputs> + <outputs> + <data name="master_pathways" format="csv" label="${tool.name} (Pathways)" /> + <data name="compounds" format="tsv" label="${tool.name} (Compounds)" /> + </outputs> + <tests> + <test> + <!-- test 1: check if identical outputs are produced with default parameters --> + <param name="rp2_pathways" value="retropath2_pathways.csv" /> + <output name="master_pathways" file="rp2paths_pathways.csv" ftype="csv" compare="diff"/> + <output name="compounds" file="rp2paths_compounds.tsv" ftype="tsv" compare="diff"/> + </test> + </tests> + <help><![CDATA[ +rp2paths +======== + + +RP2paths extracts the set of pathways that lies in a metabolic space file output by the RetroPath2.0 workflow. Source code may be found at the following location: `GitHub <https://github.com/brsynth/rp2paths>`_. + +Input +----- + +Required information: + + +* **rp_results**\ : (string) Path to the ReatroPath2.0 pathways file + +Advanced options: + + +* **timeout**\ : (string, default: 30 minutes) Time out time of the tool +* **server_url**\ : (string) IP address of the rp2paths REST service + +Output +------ + + +* **out_paths**\ : (string) Path to the RP2paths pathways. Describes all the indiviudal enumerated pathways that produce the compound of interest. +* **out_compounds**\ : (string) Path to the RP2paths Compounds. Describes the structure of all the chemical species involved in all pathways. + +Versioning +---------- + +v1.4.3 + +Authors +------- + + +* **Melchior du Lac** +* Thomas Duigou +* Baudoin Delépine +* Pablo Carbonell + +License +------- + +`MIT <https://github.com/brsynth/rp2paths/blob/master/LICENSE.md>`_ + +Acknowledgments +--------------- + + +* Joan Hérisson + + ]]></help> + <citations> + <citation type="bibtex"> +@article{delepine2018retropath2, + title={RetroPath2.0: a retrosynthesis workflow for metabolic engineers}, + author={Del{\'e}pine, Baudoin and Duigou, Thomas and Carbonell, Pablo and Faulon, Jean-Loup}, + journal={Metabolic engineering}, + volume={45}, + pages={158--170}, + year={2018}, + publisher={Elsevier}} + </citation> + </citations> +</tool> \ No newline at end of file