Mercurial > repos > bgruening > rxdock_rbdock
annotate test-data/poses-descending.sdf @ 3:b34d068c2782 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:45:49 -0400 |
| parents | 35ee2e002bb0 |
| children |
| rev | line source |
|---|---|
|
0
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
1 COCC(C)OCCOc1ccc(Br)cc1 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
2 OpenBabel03162018053D |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
9 4.9482 -2.8397 28.5054 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
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
12 5.3817 0.2676 25.7585 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
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
17 5.9820 -0.4818 20.8080 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
|
18 6.1007 -1.1472 19.0431 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
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
21 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
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
changeset
|
24 4 5 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
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
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33 12 13 1 0 0 0 0 |
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35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
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34 13 14 1 0 0 0 0 |
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35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
changeset
|
36 15 16 1 0 0 0 0 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
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37 M END |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
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38 > <Name> |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
39 COCC(C)OCCOc1ccc(Br)cc1 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
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40 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
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41 > <TransFSScore> |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
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42 0.900000 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
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43 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
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44 $$$$ |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
45 COCC(C)C(CCl)c1cccc(Br)c1 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
46 OpenBabel03162018053D |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
47 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
|
48 15 15 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
|
49 10.5975 -1.6265 24.3456 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
|
50 9.9876 -2.4972 23.3994 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
|
51 8.5655 -2.3484 23.4275 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
|
52 7.9288 -3.2311 22.3401 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
|
53 8.0397 -4.7166 22.7175 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
|
54 6.4621 -2.8051 21.9660 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
|
55 5.4266 -3.1085 23.0863 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
|
56 5.5671 -2.0982 24.5513 Cl 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
|
57 6.3532 -1.4007 21.3371 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
|
58 6.4668 -0.2249 22.1042 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
|
59 6.3963 1.0427 21.5193 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
|
60 6.1859 1.1744 20.1518 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
|
61 6.0190 0.0317 19.3806 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
|
62 5.7201 0.1935 17.5198 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
|
63 6.0801 -1.2369 19.9634 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
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|
64 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
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65 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
|
66 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
|
67 4 5 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
|
68 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
|
69 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
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70 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
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71 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
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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"
bgruening
parents:
diff
changeset
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73 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
|
74 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:
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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"
bgruening
parents:
diff
changeset
|
76 12 13 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
|
77 13 14 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
|
78 13 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
|
79 M END |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
80 > <Name> |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
81 COCC(C)C(CCl)c1cccc(Br)c1 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
82 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
83 > <TransFSScore> |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
84 0.258377 |
|
35ee2e002bb0
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff
changeset
|
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 $$$$ |