Mercurial > repos > bgruening > openbabel_remions
diff ob_remIons.xml @ 7:04da8dc033e1 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author | bgruening |
---|---|
date | Tue, 07 May 2019 13:38:48 -0400 |
parents | c9bee3591df9 |
children | 354c048550f7 |
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--- a/ob_remIons.xml Mon Sep 03 16:40:58 2018 -0400 +++ b/ob_remIons.xml Tue May 07 13:38:48 2019 -0400 @@ -1,5 +1,5 @@ <tool id="openbabel_remIons" name="Remove counterions and fragments" version="@VERSION@.0"> - <description></description> + <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> @@ -32,7 +32,7 @@ **What this tool does** -Parses a multiple molecules file and deletes any present counterions or fragments. +Parses a multiple molecules file and deletes any counterions or fragments present. ----- @@ -40,7 +40,7 @@ **Hint** -| Only the **largest fragment** on every molecule is extracted. +| For each molecule, all fragments except for the largest are deleted. | | Only molecules with more than 5 heavy atoms are parsed.