Mercurial > repos > bgruening > openbabel_addh

changeset 7:d2e6d682bcd0 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 13:37:26 -0400
parents bfb8555f0003
children 883fe4f7f1b2
files macros.xml ob_addh.xml test-data/2_mol.dat test-data/CO.smarts
diffstat 4 files changed, 6 insertions(+), 5 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Sep 03 16:43:17 2018 -0400
+++ b/macros.xml	Tue May 07 13:37:26 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_addh.xml	Mon Sep 03 16:43:17 2018 -0400
+++ b/ob_addh.xml	Tue May 07 13:37:26 2019 -0400
@@ -17,7 +17,7 @@
     </command>
     <inputs>
         <expand macro="infile_all_types"/>
-        <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only"/>
+        <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/>
         <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/>
     </inputs>
     <outputs>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:37:26 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 13:37:26 2019 -0400
@@ -0,0 +1,1 @@
+CO