annotate test-data/poses-filt-0.2.sdf @ 5:e4b7d1507a75 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
author bgruening
date Tue, 14 Apr 2020 06:23:24 -0400
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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)OCCOc1ccc(Br)cc1
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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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bgruening
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25 4 6 1 0 0 0 0
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37 M END
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e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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39 COCC(C)OCCOc1ccc(Br)cc1
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40
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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41 > <TransFSScore>
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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43
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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44 $$$$
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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bgruening
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e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
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 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
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bgruening
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63 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
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66 3 4 1 0 0 0 0
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69 6 7 1 1 0 0 0
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75 11 12 1 0 0 0 0
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78 13 15 1 0 0 0 0
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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:
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81 COCC(C)C(CCl)c1cccc(Br)c1
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
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82
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
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83 > <TransFSScore>
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
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84 0.258377
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
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85
e4b7d1507a75 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
bgruening
parents:
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86 $$$$