Mercurial > repos > bgruening > openbabel_subsearch

changeset 7:ab2b9d87b067 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 13:34:19 -0400
parents 9a83f24376b0
children 80d78559a5a3
files macros.xml subsearch.xml test-data/2_mol.dat test-data/CO.smarts
diffstat 4 files changed, 10 insertions(+), 9 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Sep 03 16:42:43 2018 -0400
+++ b/macros.xml	Tue May 07 13:34:19 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/subsearch.xml	Mon Sep 03 16:42:43 2018 -0400
+++ b/subsearch.xml	Tue May 07 13:34:19 2019 -0400
@@ -19,10 +19,10 @@
 ]]>
     </command>
     <inputs>
-        <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="query"/>
-        <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the convert tool."/>
-        <param name="max_candidates" type="integer" value="4000" label="The maximum number of candidates"/>
-        <param name='oformat' type='select' format='text' label="Output format.">
+        <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="Query"/>
+        <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the compound conversion tool."/>
+        <param name="max_candidates" type="integer" value="4000" label="Maximum number of candidates"/>
+        <param name='oformat' type='select' format='text' label="Output format">
             <option value='smi'>SMILES</option>
             <option value='inchi'>InChI</option>
             <option value='sdf'>SD-Files</option>
@@ -44,7 +44,7 @@
         <test>
             <param name="query" ftype="sdf" value="CID_2244.sdf"/>
             <param name="fastsearch" value="ob_convert_on_CID2244_obfs.txt" ftype="obfs" >
-                <composite_data value='molecule.sdf' ftype="sdf"/>
+                <composite_data value='molecule.sdf' />
                 <composite_data value='molecule.fs'/>
             </param>
             <param name="oformat" value="names" />
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2_mol.dat	Tue May 07 13:34:19 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 13:34:19 2019 -0400
@@ -0,0 +1,1 @@
+CO