annotate test-data/poses-ascending.sdf @ 7:7e5c2e4bc227 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:44:40 -0400
parents 5f73eb32ddbf
children
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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2 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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3 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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4 15 15 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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15 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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20 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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21 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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22 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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24 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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25 6 7 1 6 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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26 6 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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28 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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31 11 12 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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32 12 13 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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34 13 15 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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35 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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36 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
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37 COCC(C)C(CCl)c1cccc(Br)c1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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38
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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39 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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41
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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42 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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bgruening
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bgruening
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5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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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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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75 11 12 1 0 0 0 0
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bgruening
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79 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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80 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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81 COCC(C)C(CO)c1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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82
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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83 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
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84 0.000113
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diff changeset
85
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
86 $$$$
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
87 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
88 OpenBabel03162018053D
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
89 libRbt.so/2013.1/901 2013/11/27
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
90 16 16 0 0 0 0 0 0 0 0999 V2000
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
91 -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
92 -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
93 -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
94 -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
95 -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
96 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
97 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
98 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
99 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
100 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
101 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
102 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
103 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
104 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
105 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
106 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
107 1 2 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
108 2 3 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
109 3 4 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
110 4 5 1 1 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
111 4 6 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
112 6 7 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
113 7 8 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
114 8 9 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
115 9 10 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
116 10 11 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
117 10 16 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
118 11 12 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
119 12 13 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
120 13 14 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
121 13 15 2 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
122 15 16 1 0 0 0 0
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
123 M END
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
124 > <Name>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
125 COCC(C)OCCOc1ccc(Br)cc1
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
126
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
127 > <TransFSScore>
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
128 0.029289
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
129
5f73eb32ddbf "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
130 $$$$