Mercurial > repos > bgruening > openbabel_change_title

diff test-data/ob_convert_on_CID2244.cml @ 0:fd7097abe45a draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:36:52 -0400
parents
children 3ecaa9634126
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ob_convert_on_CID2244.cml	Sat May 20 08:36:52 2017 -0400
@@ -0,0 +1,49 @@
+<?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"/>
+ </atomArray>
+ <bondArray>
+  <bond atomRefs2="a1 a5" order="1"/>
+  <bond atomRefs2="a1 a12" order="1"/>
+  <bond atomRefs2="a2 a11" order="1"/>
+  <bond atomRefs2="a2 a21" order="1"/>
+  <bond atomRefs2="a3 a11" order="2"/>
+  <bond atomRefs2="a4 a12" order="2"/>
+  <bond atomRefs2="a5 a6" order="1"/>
+  <bond atomRefs2="a5 a7" order="2"/>
+  <bond atomRefs2="a6 a8" order="2"/>
+  <bond atomRefs2="a6 a11" order="1"/>
+  <bond atomRefs2="a7 a9" order="1"/>
+  <bond atomRefs2="a7 a14" order="1"/>
+  <bond atomRefs2="a8 a10" order="1"/>
+  <bond atomRefs2="a8 a15" order="1"/>
+  <bond atomRefs2="a9 a10" order="2"/>
+  <bond atomRefs2="a9 a16" order="1"/>
+  <bond atomRefs2="a10 a17" order="1"/>
+  <bond atomRefs2="a12 a13" order="1"/>
+  <bond atomRefs2="a13 a18" order="1"/>
+  <bond atomRefs2="a13 a19" order="1"/>
+  <bond atomRefs2="a13 a20" order="1"/>
+ </bondArray>
+</molecule>