Mercurial > repos > bgruening > openbabel_remove_protonation_state
view remove_protonation_state.xml @ 8:adc3b24c083f draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author | bgruening |
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date | Fri, 10 May 2019 08:19:15 -0400 |
parents | 00263ca6ffb8 |
children | bf4e668b6690 |
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<tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@VERSION@.0"> <description>of every atom</description> <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> <macros> <import>macros.xml</import> </macros> <expand macro="requirements"/> <command detect_errors="aggressive"> <![CDATA[ python '$__tool_directory__/remove_protonation_state.py' -i '$infile' -o '$outfile' --iformat '${infile.ext}' ]]> </command> <inputs> <expand macro="infile_all_types"/> </inputs> <outputs> <expand macro="output_like_input"/> </outputs> <tests> <test> <param name="infile" ftype="sdf" value="CID_2244.sdf"/> <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" /> </test> </tests> <help> <![CDATA[ .. class:: infomark **What this tool does** Removes the protonation state of every atom. ]]> </help> <expand macro="citations"/> </tool>