Mercurial > repos > bgruening > openbabel_remions
changeset 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 | abceed0106cd |
| children | cc8ca507174f |
| files | macros.xml ob_remIons.xml test-data/2_mol.dat test-data/CO.smarts |
| diffstat | 4 files changed, 8 insertions(+), 7 deletions(-) [+] |
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--- a/macros.xml Mon Sep 03 16:40:58 2018 -0400 +++ b/macros.xml Tue May 07 13:38:48 2019 -0400 @@ -1,9 +1,10 @@ <macros> - <token name="@VERSION@">2.4.1</token> + <token name="@VERSION@">2.4.2</token> <xml name="requirements"> <requirements> <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="3">python</requirement> <yield /> </requirements> </xml> @@ -37,6 +38,3 @@ </citations> </xml> </macros> - - -
--- 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.