Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was db6f7d, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: We must not assert but check whether full molecule is loaded in FragmentationAutomationAction.
- TESTFIX: Regression test Jobmarket molecuilderrun did not supply full
molecule.
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-
Property mode
set to
100644
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File size:
983 bytes
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| 2 | Created by molecuilder on Mon Jul 28 11:56:27 2008
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| 3 | H -0.000000727 -1.220059091 0.930454545
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| 4 | H -0.000000727 -1.220059091 -0.849545455
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| 5 | H -1.249200727 0.921940909 0.930454545
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| 6 | H -1.249200727 0.921940909 -0.849545455
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| 7 | H 1.249199273 0.921940909 -0.849545455
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| 8 | H 1.249199273 0.921940909 0.930454545
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| 9 | H -2.498500727 -1.220059091 -0.849545455
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| 10 | H -2.498500727 -1.220059091 0.930454545
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| 11 | H 2.498499273 -1.220059091 0.930454545
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| 12 | H 2.498499273 -1.220059091 -0.849545455
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| 13 | H -4.637700727 -0.336759091 0.040454545
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| 14 | H -3.747700727 0.921940909 0.930454545
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| 15 | H -3.747700727 0.921940909 -0.849545455
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| 16 | H 4.637703273 -0.336759091 0.040454545
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| 17 | H 3.747703273 0.921940909 -0.849545455
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| 18 | H 3.747703273 0.921940909 0.930454545
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| 19 | C -0.000000727 -0.590759091 0.040454545
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| 20 | C -1.249200727 0.292640909 0.040454545
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| 21 | C 1.249199273 0.292640909 0.040454545
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| 22 | C -2.498500727 -0.590759091 0.040454545
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| 23 | C 2.498499273 -0.590759091 0.040454545
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| 24 | C -3.747700727 0.292640909 0.040454545
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| 25 | C 3.747703273 0.292640909 0.040454545
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