Mercurial > repos > bgruening > rdock_rbdock

annotate test-data/poses-ascending.sdf @ 3:1709d2c3dc20 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
author bgruening
date Tue, 17 Mar 2020 09:26:29 -0400
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1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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2 OpenBabel03162018053D
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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5 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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6 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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8 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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9 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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10 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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11 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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12 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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13 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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14 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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16 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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17 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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18 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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19 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 1 2 1 0 0 0 0
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21 2 3 1 0 0 0 0
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22 3 4 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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23 4 5 1 1 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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27 7 8 1 0 0 0 0
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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29 9 15 2 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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30 10 11 2 0 0 0 0
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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33 13 14 1 0 0 0 0
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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35 M END
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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36 > <Name>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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37 COCC(C)C(CCl)c1cccc(Br)c1
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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39 > <TransFSScore>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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40 0.000052
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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42 $$$$
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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43 COCC(C)C(CO)c1ccc(Br)cc1
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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44 OpenBabel03162018053D
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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45 libRbt.so/2013.1/901 2013/11/27
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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55 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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57 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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58 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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60 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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63 1 2 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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64 2 3 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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65 3 4 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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66 4 5 1 1 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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67 4 6 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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69 6 9 1 0 0 0 0
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73 9 15 2 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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74 10 11 2 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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75 11 12 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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76 12 13 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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77 12 14 2 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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78 14 15 1 0 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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79 M END
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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80 > <Name>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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81 COCC(C)C(CO)c1ccc(Br)cc1
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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82
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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83 > <TransFSScore>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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parents:
diff changeset
84 0.000113
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
85
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
86 $$$$
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
88 OpenBabel03162018053D
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
123 M END
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
124 > <Name>
1709d2c3dc20 "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
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
126
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
127 > <TransFSScore>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
128 0.029289
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
129
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
130 $$$$