Mercurial > repos > bgruening > openbabel_remove_protonation_state

changeset 7:00263ca6ffb8 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 13:36:41 -0400
parents 44488fa95d1d
children adc3b24c083f
files macros.xml remove_protonation_state.xml test-data/2_mol.dat test-data/CO.smarts
diffstat 4 files changed, 6 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Sep 03 16:42:04 2018 -0400
+++ b/macros.xml	Tue May 07 13:36:41 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/remove_protonation_state.xml	Mon Sep 03 16:42:04 2018 -0400
+++ b/remove_protonation_state.xml	Tue May 07 13:36:41 2019 -0400
@@ -35,6 +35,7 @@
 Removes the protonation state of every atom.
 
 
+
 ]]>
     </help>
     <expand macro="citations"/>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:36:41 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 13:36:41 2019 -0400
@@ -0,0 +1,1 @@
+CO