Mercurial > repos > bgruening > openbabel_remduplicates

changeset 7:65254472e5b4 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:36:16 -0400
parents d751e92477ea
children e289f65f6b91
files macros.xml ob_remDuplicates.xml test-data/2_mol.dat test-data/CO.smarts
diffstat 4 files changed, 7 insertions(+), 6 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Sep 03 16:43:39 2018 -0400
+++ b/macros.xml	Tue May 07 13:36:16 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_remDuplicates.xml	Mon Sep 03 16:43:39 2018 -0400
+++ b/ob_remDuplicates.xml	Tue May 07 13:36:16 2019 -0400
@@ -1,5 +1,5 @@
 <tool id="openbabel_remDuplicates" name="Remove duplicated 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>
@@ -60,7 +60,7 @@
 | - `InChI`_
 | - `SMILES Format`_
 
-.. _InChI: http://www.iupac.org/home/publications/e-resources/inchi.html
+.. _InChI: https://en.wikipedia.org/wiki/International_Chemical_Identifier
 .. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification
 
 -----
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:36:16 2019 -0400
@@ -0,0 +1,2 @@
+CC(=O)OC1=CC=CC=C1C(=O)[O-]
+CC(=O)OC1=CC=CC=C1C(=O)[O-]
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CO.smarts	Tue May 07 13:36:16 2019 -0400
@@ -0,0 +1,1 @@
+CO