Mercurial > repos > bgruening > prepare_ligands_for_docking
diff test-data/ob_convert_on_CID2244.cml @ 4:de4c80d17527 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:40:43 -0400 |
| parents | 06340f46ecb8 |
| children |
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--- a/test-data/ob_convert_on_CID2244.cml Thu Apr 09 10:10:31 2020 -0400 +++ b/test-data/ob_convert_on_CID2244.cml Tue Jul 28 08:40:43 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"/>