diff test-data/ob_convert_on_CID2244.cml @ 12:1c66bf08f687 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:13 -0400
parents edb576416262
children
line wrap: on
line diff
--- a/test-data/ob_convert_on_CID2244.cml	Thu Apr 09 10:11:07 2020 -0400
+++ b/test-data/ob_convert_on_CID2244.cml	Tue Jul 28 08:41:13 2020 -0400
@@ -1,27 +1,27 @@
 <?xml version="1.0"?>
 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
  <atomArray>
-  <atom id="a1" elementType="O" x2="3.732000" y2="-0.060000"/>
-  <atom id="a2" elementType="O" x2="6.330100" y2="1.440000"/>
-  <atom id="a3" elementType="O" x2="4.598100" y2="1.440000"/>
-  <atom id="a4" elementType="O" x2="2.866000" y2="-1.560000"/>
-  <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/>
-  <atom id="a6" elementType="C" x2="5.464100" y2="-0.060000"/>
-  <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/>
-  <atom id="a8" elementType="C" x2="6.330100" y2="-0.560000"/>
-  <atom id="a9" elementType="C" x2="5.464100" y2="-2.060000"/>
-  <atom id="a10" elementType="C" x2="6.330100" y2="-1.560000"/>
-  <atom id="a11" elementType="C" x2="5.464100" y2="0.940000"/>
-  <atom id="a12" elementType="C" x2="2.866000" y2="-0.560000"/>
-  <atom id="a13" elementType="C" x2="2.000000" y2="-0.060000"/>
-  <atom id="a14" elementType="H" x2="4.061100" y2="-1.870000"/>
-  <atom id="a15" elementType="H" x2="6.867100" y2="-0.250000"/>
-  <atom id="a16" elementType="H" x2="5.464100" y2="-2.680000"/>
-  <atom id="a17" elementType="H" x2="6.867100" y2="-1.870000"/>
-  <atom id="a18" elementType="H" x2="2.310000" y2="0.476900"/>
-  <atom id="a19" elementType="H" x2="1.463100" y2="0.250000"/>
-  <atom id="a20" elementType="H" x2="1.690000" y2="-0.596900"/>
-  <atom id="a21" elementType="H" x2="6.330100" y2="2.060000"/>
+  <atom id="a1" elementType="O" hydrogenCount="0" x2="3.732000" y2="-0.060000"/>
+  <atom id="a2" elementType="O" hydrogenCount="1" x2="6.330100" y2="1.440000"/>
+  <atom id="a3" elementType="O" hydrogenCount="0" x2="4.598100" y2="1.440000"/>
+  <atom id="a4" elementType="O" hydrogenCount="0" x2="2.866000" y2="-1.560000"/>
+  <atom id="a5" elementType="C" hydrogenCount="0" x2="4.598100" y2="-0.560000"/>
+  <atom id="a6" elementType="C" hydrogenCount="0" x2="5.464100" y2="-0.060000"/>
+  <atom id="a7" elementType="C" hydrogenCount="1" x2="4.598100" y2="-1.560000"/>
+  <atom id="a8" elementType="C" hydrogenCount="1" x2="6.330100" y2="-0.560000"/>
+  <atom id="a9" elementType="C" hydrogenCount="1" x2="5.464100" y2="-2.060000"/>
+  <atom id="a10" elementType="C" hydrogenCount="1" x2="6.330100" y2="-1.560000"/>
+  <atom id="a11" elementType="C" hydrogenCount="0" x2="5.464100" y2="0.940000"/>
+  <atom id="a12" elementType="C" hydrogenCount="0" x2="2.866000" y2="-0.560000"/>
+  <atom id="a13" elementType="C" hydrogenCount="3" x2="2.000000" y2="-0.060000"/>
+  <atom id="a14" elementType="H" hydrogenCount="0" x2="4.061100" y2="-1.870000"/>
+  <atom id="a15" elementType="H" hydrogenCount="0" x2="6.867100" y2="-0.250000"/>
+  <atom id="a16" elementType="H" hydrogenCount="0" x2="5.464100" y2="-2.680000"/>
+  <atom id="a17" elementType="H" hydrogenCount="0" x2="6.867100" y2="-1.870000"/>
+  <atom id="a18" elementType="H" hydrogenCount="0" x2="2.310000" y2="0.476900"/>
+  <atom id="a19" elementType="H" hydrogenCount="0" x2="1.463100" y2="0.250000"/>
+  <atom id="a20" elementType="H" hydrogenCount="0" x2="1.690000" y2="-0.596900"/>
+  <atom id="a21" elementType="H" hydrogenCount="0" x2="6.330100" y2="2.060000"/>
  </atomArray>
  <bondArray>
   <bond atomRefs2="a1 a5" order="1"/>