Mercurial > repos > bgruening > rdock_rbcavity

annotate test-data/ligand.sdf @ 3:2f218be61685 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
author bgruening
date Tue, 14 Apr 2020 06:29:39 -0400
parents 06f376dc117a
children
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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5 -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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6 -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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8 -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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11 -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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12 -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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13 -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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14 -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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19 -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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21 -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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22 -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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23 -0.4676 30.8241 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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24 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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25 -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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26 -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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27 -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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28 -5.8230 23.4168 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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29 -3.1441 22.5778 4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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33 -1.4982 30.5088 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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34 -4.0329 29.7742 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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35 -3.0645 27.6908 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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36 -1.5623 28.1183 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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37 -2.5506 28.9693 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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38 -0.9492 28.3958 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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39 -4.0540 29.8010 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
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06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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83 13 38 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
84 13 39 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
85 13 40 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
86 14 12 2 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
87 15 25 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
88 15 41 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
89 15 42 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
90 15 43 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
91 16 14 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
92 16 26 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
93 17 26 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
94 17 44 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
95 17 45 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
96 17 46 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
97 18 10 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
98 18 16 2 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
99 18 47 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
100 20 48 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
101 20 49 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
102 21 1 2 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
103 21 2 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
104 22 50 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
105 22 51 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
106 23 9 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
107 23 10 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
108 23 27 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
109 24 12 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
110 24 13 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
111 25 14 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
112 27 52 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
113 27 53 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
114 27 54 1 0 0 0 0
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
115 M END
06f376dc117a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
116 $$$$