Mercurial > repos > bgruening > openbabel_spectrophore_search
diff test-data/ob_convert_on_CID2244.cml @ 0:7133973beaf0 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 08:40:10 -0400 |
| parents | |
| children | afd14e10a318 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ob_convert_on_CID2244.cml Sat May 20 08:40:10 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>