Mercurial > repos > recetox > biotransformer
diff biotransformer.xml @ 1:362a66a3889c draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 833817386e90cca9ac4737e6857fcaf672f2a011"
| author | recetox |
|---|---|
| date | Tue, 22 Sep 2020 14:42:15 +0000 |
| parents | b5b62d04625a |
| children | 3998017c374b |
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--- a/biotransformer.xml Thu Aug 27 12:55:38 2020 +0000 +++ b/biotransformer.xml Tue Sep 22 14:42:15 2020 +0000 @@ -1,10 +1,13 @@ -<tool id="biotransformer" name="BioTransformer" version="1.1.0"> - <requirements> - <container type="docker">registry.gitlab.ics.muni.cz:443/recetox/mass-spectrometry/biotransformer:1.1.0</container> - </requirements> - <command><![CDATA[ cd /biotransformer && python3 wrapper_biotransformer.py +<tool id="biotransformer" name="BioTransformer" version="1.1.5+galaxy0"> + <requirements> + <requirement type="package" version="1.1.5">biotransformer</requirement> + <requirement type="package" version="3.1.1">openbabel</requirement> + <requirement type="package" version="1.1.1">pandas</requirement> + <requirement type="package" version="3.7">python</requirement> + </requirements> + <command><![CDATA[ python3 '${__tool_directory__}/wrapper_biotransformer.py' -k $k - -b $b + -b $b -s $steps -t $tolerance -a @@ -20,7 +23,7 @@ #if $input.type_selector == "csv" -ocsv $output_file -ocsvDup $output_file2 - -ocsvDup2 $output_file3 + -ocsvDup2 $output_file3 #else if $input.type_selector == "smile" -ocsv $output_file #end if @@ -127,3 +130,4 @@ <citation type="doi">https://doi.org/10.1186/s13321-018-0324-5</citation> </citations> </tool> +