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annotate test-data/ligand_wqb.mol @ 0:a7520d5c81e2 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author rnateam
date Thu, 16 Apr 2020 12:13:18 +0000
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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1 ligand.pdb
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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2 OpenBabel03242012003D
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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4 15 16 0 0 1 0 0 0 0 0999 V2000
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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5 15.4350 16.8530 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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6 16.5900 17.0760 19.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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7 16.7440 17.0260 18.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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8 15.6650 17.7690 17.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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9 16.3420 18.3730 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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10 15.3430 19.1170 15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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11 17.4900 17.3220 20.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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12 17.0380 17.3010 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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13 17.7020 17.5270 23.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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14 16.8750 17.4100 24.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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15 15.4120 17.0790 24.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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16 14.7400 16.8560 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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17 13.5080 16.5760 23.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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18 15.6460 16.9830 21.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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19 18.9000 17.7960 23.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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20 2 1 2 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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21 2 7 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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23 4 3 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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27 8 9 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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28 9 15 2 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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29 9 10 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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30 11 10 2 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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31 12 11 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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32 13 12 2 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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34 14 8 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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35 14 12 1 0 0 0 0
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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36 M END
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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37 > <SCORE.DUCK_WQB>
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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38 -0.015815293149895382
a7520d5c81e2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
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39 $$$$