Mercurial > repos > bgruening > openbabel_remsmall

changeset 7:c8d8caa9a54d 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 13:38:18 -0400
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(-) [+]
line wrap: on
line diff
--- 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.
 
 -----
 
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:38:18 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 13:38:18 2019 -0400
@@ -0,0 +1,1 @@
+CO