Mercurial > repos > bgruening > openbabel_subsearch
annotate test-data/ob_convert_on_CID2244.cml @ 12:171c94786a56 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:32:24 -0400 |
parents | 98e12cc1f3a8 |
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rev | line source |
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0
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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1 <?xml version="1.0"?> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema"> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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3 <atomArray> |
12
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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4 <atom id="a1" elementType="O" hydrogenCount="0" x2="3.732000" y2="-0.060000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
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5 <atom id="a2" elementType="O" hydrogenCount="1" x2="6.330100" y2="1.440000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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6 <atom id="a3" elementType="O" hydrogenCount="0" x2="4.598100" y2="1.440000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
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7 <atom id="a4" elementType="O" hydrogenCount="0" x2="2.866000" y2="-1.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
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8 <atom id="a5" elementType="C" hydrogenCount="0" x2="4.598100" y2="-0.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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9 <atom id="a6" elementType="C" hydrogenCount="0" x2="5.464100" y2="-0.060000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
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10 <atom id="a7" elementType="C" hydrogenCount="1" x2="4.598100" y2="-1.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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11 <atom id="a8" elementType="C" hydrogenCount="1" x2="6.330100" y2="-0.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
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12 <atom id="a9" elementType="C" hydrogenCount="1" x2="5.464100" y2="-2.060000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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13 <atom id="a10" elementType="C" hydrogenCount="1" x2="6.330100" y2="-1.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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14 <atom id="a11" elementType="C" hydrogenCount="0" x2="5.464100" y2="0.940000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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15 <atom id="a12" elementType="C" hydrogenCount="0" x2="2.866000" y2="-0.560000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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16 <atom id="a13" elementType="C" hydrogenCount="3" x2="2.000000" y2="-0.060000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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17 <atom id="a14" elementType="H" hydrogenCount="0" x2="4.061100" y2="-1.870000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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18 <atom id="a15" elementType="H" hydrogenCount="0" x2="6.867100" y2="-0.250000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
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19 <atom id="a16" elementType="H" hydrogenCount="0" x2="5.464100" y2="-2.680000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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20 <atom id="a17" elementType="H" hydrogenCount="0" x2="6.867100" y2="-1.870000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
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21 <atom id="a18" elementType="H" hydrogenCount="0" x2="2.310000" y2="0.476900"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents:
0
diff
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22 <atom id="a19" elementType="H" hydrogenCount="0" x2="1.463100" y2="0.250000"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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0
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23 <atom id="a20" elementType="H" hydrogenCount="0" x2="1.690000" y2="-0.596900"/> |
171c94786a56
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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24 <atom id="a21" elementType="H" hydrogenCount="0" x2="6.330100" y2="2.060000"/> |
0
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
parents:
diff
changeset
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25 </atomArray> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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diff
changeset
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26 <bondArray> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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27 <bond atomRefs2="a1 a5" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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28 <bond atomRefs2="a1 a12" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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29 <bond atomRefs2="a2 a11" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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30 <bond atomRefs2="a2 a21" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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31 <bond atomRefs2="a3 a11" order="2"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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32 <bond atomRefs2="a4 a12" order="2"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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33 <bond atomRefs2="a5 a6" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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34 <bond atomRefs2="a5 a7" order="2"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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35 <bond atomRefs2="a6 a8" order="2"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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36 <bond atomRefs2="a6 a11" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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37 <bond atomRefs2="a7 a9" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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38 <bond atomRefs2="a7 a14" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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39 <bond atomRefs2="a8 a10" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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40 <bond atomRefs2="a8 a15" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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41 <bond atomRefs2="a9 a10" order="2"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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42 <bond atomRefs2="a9 a16" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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43 <bond atomRefs2="a10 a17" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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44 <bond atomRefs2="a12 a13" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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45 <bond atomRefs2="a13 a18" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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46 <bond atomRefs2="a13 a19" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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47 <bond atomRefs2="a13 a20" order="1"/> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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48 </bondArray> |
98e12cc1f3a8
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
bgruening
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49 </molecule> |