Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate test-data/mol.pdb @ 9:0993ac4f4a23 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:40:00 +0000
parents a1c53f0533b0
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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8
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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diff changeset
1 COMPND CNCC(O)CCCc1ccccc1
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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3 HETATM 1 C UNL 1 9.206 6.617 23.375 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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4 HETATM 2 N UNL 1 9.288 5.239 22.843 1.00 0.00 N1+
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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5 HETATM 3 C UNL 1 9.901 4.245 23.787 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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6 HETATM 4 C UNL 1 9.552 2.837 23.275 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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7 HETATM 5 O UNL 1 10.280 2.666 22.057 1.00 0.00 O
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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8 HETATM 6 C UNL 1 9.877 1.780 24.331 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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9 HETATM 7 C UNL 1 9.398 0.387 23.922 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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10 HETATM 8 C UNL 1 10.424 -0.687 24.293 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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11 HETATM 9 C UNL 1 11.616 -0.605 23.380 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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12 HETATM 10 C UNL 1 11.773 -1.516 22.327 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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13 HETATM 11 C UNL 1 12.918 -1.487 21.533 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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14 HETATM 12 C UNL 1 13.916 -0.552 21.786 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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15 HETATM 13 C UNL 1 13.767 0.367 22.824 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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16 HETATM 14 C UNL 1 12.623 0.342 23.620 1.00 0.00 C
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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17 HETATM 15 H UNL 1 8.759 7.256 22.643 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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18 HETATM 16 H UNL 1 10.189 6.970 23.605 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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19 HETATM 17 H UNL 1 8.609 6.620 24.264 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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20 HETATM 18 H UNL 1 9.849 5.259 21.991 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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21 HETATM 19 H UNL 1 8.329 4.932 22.679 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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22 HETATM 20 H UNL 1 9.504 4.384 24.771 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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23 HETATM 21 H UNL 1 10.962 4.375 23.832 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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24 HETATM 22 H UNL 1 8.505 2.722 23.087 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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25 HETATM 23 H UNL 1 11.228 2.771 22.229 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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26 HETATM 24 H UNL 1 9.401 2.052 25.249 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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27 HETATM 25 H UNL 1 10.941 1.741 24.440 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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28 HETATM 26 H UNL 1 9.242 0.370 22.864 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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29 HETATM 27 H UNL 1 8.487 0.178 24.443 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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30 HETATM 28 H UNL 1 9.974 -1.653 24.199 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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31 HETATM 29 H UNL 1 10.746 -0.530 25.301 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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32 HETATM 30 H UNL 1 11.037 -2.214 22.138 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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33 HETATM 31 H UNL 1 13.025 -2.159 20.758 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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34 HETATM 32 H UNL 1 14.769 -0.538 21.204 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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35 HETATM 33 H UNL 1 14.504 1.066 23.003 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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36 HETATM 34 H UNL 1 12.517 1.022 24.389 1.00 0.00 H
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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37 CONECT 1 2 15 16 17
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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38 CONECT 2 1 3 18 19
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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39 CONECT 3 2 4 20 21
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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40 CONECT 4 3 5 6 22
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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41 CONECT 5 4 23
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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42 CONECT 6 4 7 24 25
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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43 CONECT 7 6 8 26 27
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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44 CONECT 8 7 9 28 29
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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45 CONECT 9 8 10 10 14
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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46 CONECT 10 9 9 11 30
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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47 CONECT 11 10 12 12 31
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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48 CONECT 12 11 11 13 32
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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49 CONECT 13 12 14 14 33
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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50 CONECT 14 9 13 13 34
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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51 CONECT 15 1
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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52 CONECT 16 1
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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53 CONECT 17 1
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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54 CONECT 18 2
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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55 CONECT 19 2
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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56 CONECT 20 3
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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57 CONECT 21 3
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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58 CONECT 22 4
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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59 CONECT 23 5
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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60 CONECT 24 6
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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61 CONECT 25 6
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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62 CONECT 26 7
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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63 CONECT 27 7
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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64 CONECT 28 8
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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65 CONECT 29 8
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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66 CONECT 30 10
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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67 CONECT 31 11
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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68 CONECT 32 12
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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69 CONECT 33 13
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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70 CONECT 34 14
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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71 MASTER 0 0 0 0 0 0 0 0 34 0 34 0
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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72 END