Mercurial > repos > bgruening > rxdock_rbdock

annotate test-data/poses-descending.sdf @ 0:35ee2e002bb0 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
author bgruening
date Sat, 04 Apr 2020 15:00:22 -0400
parents
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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1 COCC(C)OCCOc1ccc(Br)cc1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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2 OpenBabel03162018053D
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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3 libRbt.so/2013.1/901 2013/11/27
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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4 16 16 0 0 0 0 0 0 0 0999 V2000
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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5 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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6 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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7 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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8 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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10 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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11 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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13 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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14 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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15 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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16 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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19 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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20 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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21 1 2 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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22 2 3 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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23 3 4 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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24 4 5 1 1 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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25 4 6 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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26 6 7 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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27 7 8 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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28 8 9 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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29 9 10 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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30 10 11 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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31 10 16 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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32 11 12 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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33 12 13 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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34 13 14 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35 13 15 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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36 15 16 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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37 M END
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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38 > <Name>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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39 COCC(C)OCCOc1ccc(Br)cc1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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40
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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41 > <TransFSScore>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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42 0.900000
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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44 $$$$
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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45 COCC(C)C(CCl)c1cccc(Br)c1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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46 OpenBabel03162018053D
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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bgruening
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bgruening
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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65 2 3 1 0 0 0 0
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66 3 4 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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67 4 5 1 1 0 0 0
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68 4 6 1 0 0 0 0
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69 6 7 1 1 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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72 9 10 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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73 9 15 2 0 0 0 0
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74 10 11 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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75 11 12 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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76 12 13 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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77 13 14 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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78 13 15 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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79 M END
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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80 > <Name>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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81 COCC(C)C(CCl)c1cccc(Br)c1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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82
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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83 > <TransFSScore>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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84 0.258377
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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85
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
86 $$$$
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
87 COCC(C)C(CO)c1ccc(Br)cc1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
88 OpenBabel03162018053D
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
89 libRbt.so/2013.1/901 2013/11/27
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
90 16 16 0 0 0 0 0 0 0 0999 V2000
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
91 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
92 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
93 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
94 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
95 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
96 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
97 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
98 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
99 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
100 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
101 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
102 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
103 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
104 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
105 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
106 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
107 1 2 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
108 2 3 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
109 3 4 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
110 4 5 1 6 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
111 4 6 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
112 6 7 1 1 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
113 6 9 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
114 7 8 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
115 8 16 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
116 9 10 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
117 9 15 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
118 10 11 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
119 11 12 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
120 12 13 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
121 12 14 2 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
122 14 15 1 0 0 0 0
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
123 M END
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
124 > <Name>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
125 COCC(C)C(CO)c1ccc(Br)cc1
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
126
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
127 > <TransFSScore>
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
128 0.173348
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
129
35ee2e002bb0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
130 $$$$