Mercurial > repos > bgruening > openbabel_genprop

changeset 7:9c47b1134452 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 13:24:48 -0400
parents 4c46d651d601
children 1b5a85c9d1bd
files macros.xml ob_genProp.xml test-data/2_mol.dat test-data/CO.smarts
diffstat 4 files changed, 7 insertions(+), 8 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Sep 03 16:33:36 2018 -0400
+++ b/macros.xml	Tue May 07 13:24:48 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_genProp.xml	Mon Sep 03 16:33:36 2018 -0400
+++ b/ob_genProp.xml	Tue May 07 13:24:48 2019 -0400
@@ -11,7 +11,7 @@
       -i '${infile}'
       --iformat '${infile.ext}'
       --oformat '${output_opts.output_format_types}'
-      #if $output_opts.header.value:
+      #if $output_opts.output_format_types == 'table':
             --header $output_opts.header
       #end if
       -o '${outfile}'
@@ -27,9 +27,7 @@
             <when value="table">
                 <param name="header" type="boolean" checked="False" label="Print the headers of the table as the first row of the table"/>
             </when>
-            <when value="sdf">
-                <param name="header" type="hidden"/>
-            </when>
+            <when value="sdf" />
         </conditional>
     </inputs>
     <outputs>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:24:48 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 13:24:48 2019 -0400
@@ -0,0 +1,1 @@
+CO