Mercurial > repos > bgruening > rdock_rbdock

annotate test-data/poses-descending.sdf @ 7:309fd04bcfd2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
author bgruening
date Mon, 04 May 2020 07:40:41 -0400
parents 1709d2c3dc20
children
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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)OCCOc1ccc(Br)cc1
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 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"
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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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6 5.1057 -4.4972 26.0732 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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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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10 6.4151 -1.2967 27.2873 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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11 6.6267 -0.5481 26.0900 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 5.3817 0.2676 25.7585 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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13 5.6866 1.1011 24.6394 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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14 5.7821 0.4960 23.4174 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 5.7162 -0.8770 23.1782 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 5.8146 -1.3676 21.8707 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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19 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 5.9602 1.3731 22.3447 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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21 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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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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23 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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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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26 6 7 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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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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29 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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30 10 11 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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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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33 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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1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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35 13 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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36 15 16 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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37 M END
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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38 > <Name>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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39 COCC(C)OCCOc1ccc(Br)cc1
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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41 > <TransFSScore>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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42 0.900000
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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44 $$$$
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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45 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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46 OpenBabel03162018053D
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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47 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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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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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(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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83 > <TransFSScore>
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
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diff changeset
84 0.258377
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)C(CO)c1ccc(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 5.1209 -3.0737 26.6189 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 5.2470 -2.2997 25.4319 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 6.6087 -2.1896 25.0116 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 6.6915 -1.2882 23.7597 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 8.1245 -0.7354 23.6481 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 6.2475 -2.0456 22.4671 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
97 4.8752 -2.7399 22.6419 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 4.9977 -4.0000 23.2991 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
99 6.2126 -1.1502 21.2243 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
100 6.1393 -1.7450 19.9523 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 6.0915 -0.9617 18.7969 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 6.1145 0.4251 18.9029 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 6.0611 1.4863 17.3396 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
104 6.1760 1.0355 20.1544 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
105 6.2225 0.2504 21.3109 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 4.0953 -4.3353 23.4490 H 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 6 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 1 0 0 0
1709d2c3dc20 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
bgruening
parents:
diff changeset
113 6 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
114 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
115 8 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
116 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
117 9 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
118 10 11 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 11 12 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 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
121 12 14 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 14 15 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)C(CO)c1ccc(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 0.173348
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 $$$$