Mercurial > repos > bgruening > openbabel_remions
view ob_remIons.xml @ 8:cc8ca507174f 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 08:55:49 -0400 |
parents | 04da8dc033e1 |
children | 354c048550f7 |
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<tool id="openbabel_remIons" name="Remove counterions and fragments" version="@VERSION@.0"> <description>from a library of compounds</description> <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="50000" shared_inputs="" merge_outputs="outfile"></parallelism--> <macros> <import>macros.xml</import> </macros> <expand macro="requirements"/> <command detect_errors="aggressive"> <![CDATA[ python '$__tool_directory__/ob_remIons.py' -i '${infile}' -iformat '${infile.ext}' -o '${outfile}' ]]> </command> <inputs> <expand macro="infile_all_types"/> </inputs> <outputs> <expand macro="output_like_input"/> </outputs> <tests> <test> <param name="infile" ftype="smi" value="2_mol.smi"/> <output name="outfile" ftype="smi" file="obrmions_on_2_mol.smi" /> </test> </tests> <help> <![CDATA[ .. class:: infomark **What this tool does** Parses a multiple molecules file and deletes any counterions or fragments present. ----- .. class:: warningmark **Hint** | For each molecule, all fragments except for the largest are deleted. | | Only molecules with more than 5 heavy atoms are parsed. ]]> </help> <expand macro="citations"/> </tool>