Mercurial > repos > bgruening > openbabel_remsmall
changeset 7:c8d8caa9a54d draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author | bgruening |
---|---|
date | Tue, 07 May 2019 13:38:18 -0400 (2019-05-07) |
parents | 11952f619e90 |
children | e70dc90a1e58 |
files | macros.xml ob_remSmall.xml test-data/2_mol.dat test-data/CO.smarts |
diffstat | 4 files changed, 7 insertions(+), 6 deletions(-) [+] |
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--- a/macros.xml Mon Sep 03 16:39:47 2018 -0400 +++ b/macros.xml Tue May 07 13:38:18 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_remSmall.xml Mon Sep 03 16:39:47 2018 -0400 +++ b/ob_remSmall.xml Tue May 07 13:38:18 2019 -0400 @@ -1,5 +1,5 @@ <tool id="openbabel_remSmall" name="Remove small molecules" version="@VERSION@.0"> - <description></description> + <description>from a library of compounds</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> @@ -46,7 +46,7 @@ **Hint** -Some libraries may contain molecules without a 1D/3D descriptor. These molecules may provoke crashes of any other tool. It is strongly adviced to run this tool before proceeding to any further steps. +Some libraries may contain molecules without a 1D/3D descriptor, which may provoke crashes of any other tool. It is strongly advised to run this tool before proceeding to any further steps. -----