Mercurial > repos > bgruening > rdock_rbcavity
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 |
| rev | line source |
|---|---|
|
1
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
1 COCC(C)C(CCl)c1cccc(Br)c1 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
2 OpenBabel03162018053D |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
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"
bgruening
parents:
diff
changeset
|
5 10.1119 -3.9277 5.3225 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
|
6 9.0310 -3.0413 5.0553 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
|
7 7.9945 -3.7187 4.3397 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
|
8 6.8246 -2.7535 4.0816 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
|
9 5.7024 -3.4607 3.3058 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
|
10 6.3075 -2.0336 5.3805 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
|
11 5.2468 -0.9323 5.0952 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
|
12 4.6163 -0.0866 6.5353 Cl 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
|
13 5.9603 -2.9922 6.5383 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
|
14 4.7490 -3.7097 6.5798 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
|
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"
bgruening
parents:
diff
changeset
|
16 5.3584 -4.7793 8.6615 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
|
17 6.5372 -4.0453 8.6712 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
|
18 7.7688 -4.2708 10.0891 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
|
19 6.8278 -3.1495 7.6389 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
|
20 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
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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"
bgruening
parents:
diff
changeset
|
22 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
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23 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
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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"
bgruening
parents:
diff
changeset
|
25 6 7 1 6 0 0 0 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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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"
bgruening
parents:
diff
changeset
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27 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
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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"
bgruening
parents:
diff
changeset
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29 9 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
|
30 10 11 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
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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"
bgruening
parents:
diff
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32 12 13 2 0 0 0 0 |
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5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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33 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
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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"
bgruening
parents:
diff
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35 M END |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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36 > <Name> |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
37 COCC(C)C(CCl)c1cccc(Br)c1 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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38 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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39 > <TransFSScore> |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
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40 0.000052 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
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41 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
42 $$$$ |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
43 COCC(C)C(CO)c1ccc(Br)cc1 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
44 OpenBabel03162018053D |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
45 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
|
46 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
|
47 8.0891 -17.4910 5.6428 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
|
48 8.7776 -17.2166 6.8572 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
|
49 9.8614 -18.1239 7.0701 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
|
50 10.5740 -17.7750 8.3957 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
|
51 9.6152 -18.0787 9.5619 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
|
52 11.9364 -18.5267 8.5391 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
|
53 11.7889 -20.0488 8.2998 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
|
54 11.0437 -20.6799 9.3396 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
|
55 13.0327 -17.9696 7.6253 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
|
56 14.1839 -17.4039 8.2015 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
|
57 15.2110 -16.8983 7.4013 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
|
58 15.0973 -16.9557 6.0161 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
|
59 16.4814 -16.2619 4.9318 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
|
60 13.9696 -17.5220 5.4242 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
|
61 12.9423 -18.0292 6.2262 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
|
62 11.5383 -20.5488 10.1686 H 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
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63 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
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64 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
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65 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
|
66 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
|
67 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
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68 6 7 1 6 0 0 0 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
69 6 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
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70 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
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71 8 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
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72 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
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73 9 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
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74 10 11 2 0 0 0 0 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
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75 11 12 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
|
76 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
|
77 12 14 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
|
78 14 15 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
|
79 M END |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
80 > <Name> |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
81 COCC(C)C(CO)c1ccc(Br)cc1 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
82 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
83 > <TransFSScore> |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff
changeset
|
84 0.000113 |
|
5f73eb32ddbf
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
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 $$$$ |