annotate test-data/poses-filt-only.sdf @ 8:a22969b08177 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit dff183f4eb2d3df42917ec4fed0fbdb2ea11e19a"
author bgruening
date Thu, 21 May 2020 10:54:15 -0400
parents e4b7d1507a75
children
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e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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1 COCC(C)C(CCl)c1cccc(Br)c1
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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2 OpenBabel03162018053D
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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3 libRbt.so/2013.1/901 2013/11/27
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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23 4 5 1 1 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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32 12 13 2 0 0 0 0
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34 13 15 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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35 M END
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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36 > <Name>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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37 COCC(C)C(CCl)c1cccc(Br)c1
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38
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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39 > <TransFSScore>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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40 0.258377
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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41
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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42 $$$$
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
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43 COCC(C)OCCOc1ccc(Br)cc1
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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61 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
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bgruening
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63 1 2 1 0 0 0 0
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64 2 3 1 0 0 0 0
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65 3 4 1 0 0 0 0
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66 4 5 1 6 0 0 0
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67 4 6 1 0 0 0 0
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68 6 7 1 0 0 0 0
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69 7 8 1 0 0 0 0
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70 8 9 1 0 0 0 0
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71 9 10 1 0 0 0 0
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72 10 11 1 0 0 0 0
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73 10 16 2 0 0 0 0
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74 11 12 2 0 0 0 0
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75 12 13 1 0 0 0 0
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76 13 14 1 0 0 0 0
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78 15 16 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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79 M END
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80 > <Name>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
81 COCC(C)OCCOc1ccc(Br)cc1
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
82
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
83 > <TransFSScore>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
84 0.239591
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
85
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
86 $$$$
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
87 COCC(C)OCCOc1ccc(Br)cc1
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
88 OpenBabel03162018053D
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
89 libRbt.so/2013.1/901 2013/11/27
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
90 16 16 0 0 0 0 0 0 0 0999 V2000
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
91 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
92 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
93 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
94 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
95 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
96 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
97 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
98 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
99 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
100 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
101 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
102 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
103 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
104 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
105 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
106 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
107 1 2 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
108 2 3 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
109 3 4 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
110 4 5 1 1 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
111 4 6 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
112 6 7 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
113 7 8 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
114 8 9 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
115 9 10 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
116 10 11 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
117 10 16 2 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
118 11 12 2 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
119 12 13 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
120 13 14 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
121 13 15 2 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
122 15 16 1 0 0 0 0
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
123 M END
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
124 > <Name>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
125 COCC(C)OCCOc1ccc(Br)cc1
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
126
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
127 > <TransFSScore>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
128 0.900000
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
129
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
diff changeset
130 $$$$