Mercurial > repos > bgruening > sdf_to_tab

annotate test-data/sucos_cluster.sdf @ 0:06828e0cc8a7 draft

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 714e984db6ba1198cacf4dcf325320a5889fa02c"
author bgruening
date Wed, 16 Oct 2019 07:26:19 -0400
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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2 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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4 19 20 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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5 25.8690 10.6750 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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6 24.7660 11.4770 18.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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7 24.1650 12.4880 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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8 23.1480 13.2570 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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9 22.7300 13.0010 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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10 21.6190 13.8450 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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11 23.3280 11.9670 20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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12 22.9000 11.7560 21.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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13 23.1990 10.4520 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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14 22.3800 10.3250 23.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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15 22.7510 9.1510 24.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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16 22.5930 11.5910 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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17 22.2540 11.3630 25.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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18 22.5710 12.5910 26.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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19 22.1760 12.4110 28.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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20 20.7810 12.0710 28.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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21 20.5060 10.8660 27.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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22 20.8170 11.0700 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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23 24.3600 11.2090 19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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24 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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25 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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26 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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27 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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28 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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29 7 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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30 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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31 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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32 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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33 10 11 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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34 12 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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35 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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36 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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37 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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38 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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39 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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40 18 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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41 18 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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42 19 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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43 19 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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44 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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45 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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47 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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49 11 12 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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50 22.8090 9.2070 24.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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51 22.4710 10.1080 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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52 21.8900 9.6340 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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53 21.5680 10.5170 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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54 21.7580 11.8790 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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55 22.3130 12.3920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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56 22.5210 13.7530 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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57 23.0810 14.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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58 23.4470 13.3190 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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59 23.2450 11.9700 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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60 22.6750 11.4850 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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61 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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62 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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63 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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64 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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65 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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66 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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67 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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68 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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69 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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70 11 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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71 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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72 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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73 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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74 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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76 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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78 11 12 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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79 22.7770 9.1670 24.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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80 22.4280 10.0140 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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81 22.6770 11.3690 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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82 22.2930 12.2600 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
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diff changeset
83 21.6430 11.7880 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
84 21.2220 12.6270 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
85 20.5740 12.1120 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
86 20.3400 10.7540 19.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
87 20.7580 9.9010 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
88 21.4090 10.3980 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
89 21.7960 9.5320 23.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
90 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
91 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
92 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
93 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
94 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
95 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
96 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
97 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
98 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
99 10 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
100 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
101 11 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
102 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
103 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
104
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
105 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
106
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
107 15 16 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
108 22.4510 9.0090 24.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
109 22.5180 10.3550 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
110 22.9990 11.2350 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
111 23.1030 12.5320 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
112 22.7060 13.0330 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
113 22.1940 12.1570 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
114 22.0810 10.8000 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
115 21.5800 9.9040 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
116 21.5550 10.3020 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
117 22.9570 10.4800 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
118 24.0930 10.2030 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
119 25.3650 10.3660 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
120 25.5090 10.8070 18.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
121 24.3830 11.0830 18.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
122 23.1090 10.9240 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
123 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
124 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
125 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
126 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
127 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
128 7 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
129 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
130 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
131 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
132 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
133 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
134 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
135 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
136 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
137 15 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
138 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
139 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
140 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
141
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
142 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
143
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
144 14 15 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
145 25.2210 12.3240 18.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
146 25.2950 10.9960 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
147 24.3010 10.4520 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
148 23.2220 11.2280 19.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
149 22.1370 10.6280 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
150 22.4080 10.7370 21.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
151 21.4270 9.8630 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
152 21.7420 9.8660 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
153 23.1460 9.4340 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
154 24.1030 10.3610 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
155 23.8510 10.3500 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
156 23.1570 12.5620 19.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
157 24.1500 13.1090 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
158 26.1900 12.8500 17.2940 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
159 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
160 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
161 4 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
162 5 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
163 6 5 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
164 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
165 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
166 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
167 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
168 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
169 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
170 12 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
171 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
172 13 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
173 14 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
174 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
175 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
176
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
177 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
178
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
179 18 20 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
180 22.7740 9.2060 24.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
181 22.6730 10.1680 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
182 22.6480 11.5040 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
183 22.5410 12.4950 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
184 22.4360 12.1560 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
185 22.4390 10.8180 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
186 22.3390 10.4160 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
187 23.4770 9.5130 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
188 24.8250 10.1870 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
189 25.0890 11.2540 18.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
190 26.3260 11.8750 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
191 27.3220 11.4120 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
192 28.6590 11.7950 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
193 29.1750 10.9440 20.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
194 28.2120 10.0690 21.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
195 27.0680 10.3360 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
196 25.8240 9.7170 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
197 22.5470 9.8480 22.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
198 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
199 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
200 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
201 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
202 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
203 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
204 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
205 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
206 10 9 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
207 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
208 12 11 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
209 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
210 14 13 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
211 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
212 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
213 16 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
214 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
215 17 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
216 18 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
217 18 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
218 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
219 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
220
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
221 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
222
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
223 21 23 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
224 22.6900 9.3460 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
225 22.7870 10.6500 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
226 23.0810 11.5110 25.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
227 23.1550 12.8130 24.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
228 22.9370 13.3140 23.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
229 22.6290 12.4490 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
230 22.5360 11.0880 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
231 22.2030 10.1450 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
232 21.9100 10.4610 20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
233 23.1110 10.8820 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
234 22.9310 11.3890 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
235 24.0150 11.7690 17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
236 25.2920 11.6680 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
237 25.5080 11.1670 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
238 24.4040 10.7800 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
239 26.8870 11.0930 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
240 27.8330 12.0650 19.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
241 29.0910 11.9730 20.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
242 29.3740 10.9330 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
243 28.4890 9.9800 21.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
244 27.2660 10.0830 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
245 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
246 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
247 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
248 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
249 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
250 7 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
251 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
252 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
253 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
254 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
255 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
256 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
257 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
258 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
259 15 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
260 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
261 16 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
262 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
263 18 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
264 19 18 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
265 20 19 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
266 21 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
267 21 20 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
268 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
269 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
270
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
271 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
272
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
273 20 21 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
274 21.2480 11.2160 24.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
275 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
276 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
277 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
278 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
279 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
280 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
281 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
282 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
283 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
284 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
285 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
286 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
287 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
288 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
289 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
290 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
291 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
292 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
293 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
294 1 2 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
295 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
296 4 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
297 5 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
298 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
299 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
300 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
301 9 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
302 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
303 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
304 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
305 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
306 13 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
307 14 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
308 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
309 16 15 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
310 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
311 18 17 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
312 19 18 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
313 20 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
314 20 19 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
315 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
316 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
317
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
318 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
319
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
320 20 21 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
321 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
322 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
323 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
324 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
325 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
326 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
327 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
328 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
329 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
330 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
331 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
332 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
333 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
334 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
335 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
336 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
337 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
338 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
339 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
340 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
341 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
342 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
343 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
344 5 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
345 6 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
346 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
347 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
348 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
349 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
350 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
351 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
352 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
353 13 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
354 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
355 5 14 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
356 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
357 16 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
358 17 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
359 18 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
360 19 18 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
361 20 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
362 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
363 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
364
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
365 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
366
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
367 10 10 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
368 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
369 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
370 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
371 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
372 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
373 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
374 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
375 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
376 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
377 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
378 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
379 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
380 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
381 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
382 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
383 7 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
384 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
385 8 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
386 9 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
387 10 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
388 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
389 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
390
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
391 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
392
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
393 11 11 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
394 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
395 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
396 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
397 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
398 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
399 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
400 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
401 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
402 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
403 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
404 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
405 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
406 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
407 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
408 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
409 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
410 7 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
411 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
412 8 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
413 7 9 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
414 10 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
415 11 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
416 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
417 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
418
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
419 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
420
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
421 12 12 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
422 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
423 25.9260 11.0670 20.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
424 25.8770 11.8420 17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
425 28.0300 12.0720 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
426 24.5820 10.6900 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
427 24.5420 11.4720 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
428 26.4990 12.4120 16.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
429 28.9860 10.8940 19.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
430 23.8950 10.8910 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
431 23.8700 10.0590 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
432 22.8110 11.0000 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
433 21.6380 10.2010 22.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
434 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
435 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
436 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
437 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
438 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
439 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
440 8 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
441 9 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
442 9 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
443 10 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
444 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
445 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
446 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
447 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
448
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
449 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
450
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
451 16 17 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
452 26.3090 11.5670 19.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
453 27.7750 11.8580 19.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
454 25.5460 10.8930 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
455 25.6820 11.9660 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
456 27.9150 13.1100 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
457 28.4910 10.6030 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
458 24.1900 10.6200 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
459 24.3290 11.7060 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
460 26.3920 12.6330 16.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
461 29.3630 13.3270 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
462 29.8080 10.8590 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
463 23.5890 11.0260 18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
464 23.3960 9.8840 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
465 29.7810 12.1210 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
466 22.0220 10.5180 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
467 21.2950 9.8120 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
468 2 1 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
469 3 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
470 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
471 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
472 6 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
473 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
474 8 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
475 9 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
476 10 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
477 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
478 12 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
479 12 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
480 13 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
481 14 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
482 14 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
483 15 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
484 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
485 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
486 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
487
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
488 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
489
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
490 11 11 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
491 22.7740 12.1470 21.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
492 22.7850 10.8240 21.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
493 22.6560 12.6100 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
494 22.6870 9.8820 22.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
495 22.5650 11.6780 24.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
496 22.5850 10.3170 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
497 22.4960 9.4180 24.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
498 22.9020 10.2670 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
499 24.2600 10.6130 19.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
500 24.3490 10.0260 18.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
501 22.6380 13.7910 23.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
502 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
503 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
504 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
505 5 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
506 6 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
507 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
508 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
509 8 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
510 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
511 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
512 11 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
513 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
514 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
515
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
516 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
517
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
518 16 18 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
519 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
520 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
521 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
522 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
523 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
524 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
525 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
526 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
527 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
528 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
529 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
530 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
531 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
532 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
533 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
534 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
535 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
536 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
537 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
538 5 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
539 6 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
540 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
541 7 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
542 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
543 9 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
544 10 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
545 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
546 11 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
547 12 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
548 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
549 15 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
550 15 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
551 16 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
552 16 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
553 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
554 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
555
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
556 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
557
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
558 22 25 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
559 24.9160 11.0760 18.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
560 22.3310 13.0460 22.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
561 23.6000 11.5170 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
562 22.6100 11.1450 23.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
563 22.7140 11.3770 19.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
564 22.4280 9.4120 22.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
565 23.1210 10.7880 20.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
566 22.7070 8.9480 24.6890 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
567 24.4530 10.3520 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
568 25.3350 10.4940 19.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
569 22.1050 10.6670 21.5590 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
570 22.2560 11.7850 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
571 22.7070 13.9200 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
572 22.4360 13.2790 24.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
573 23.1080 11.9120 24.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
574 22.5860 9.7850 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
575 20.6480 10.5560 21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
576 20.2500 9.4650 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
577 18.9360 9.3320 19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
578 17.9950 10.2990 20.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
579 18.3670 11.3850 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
580 19.6840 11.5160 21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
581 3 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
582 5 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
583 7 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
584 9 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
585 10 9 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
586 10 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
587 11 7 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
588 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
589 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
590 12 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
591 12 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
592 13 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
593 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
594 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
595 15 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
596 16 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
597 16 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
598 16 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
599 17 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
600 18 17 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
601 19 18 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
602 20 19 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
603 21 20 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
604 22 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
605 22 21 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
606 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
607 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
608
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
609 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
610
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
611 17 17 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
612 23.0570 13.6990 19.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
613 24.3800 11.5110 19.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
614 22.3810 9.0730 24.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
615 25.4910 12.0840 19.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
616 20.3420 10.7790 23.4160 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
617 24.4650 10.2680 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
618 21.7190 11.1360 25.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
619 23.3180 9.7250 21.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
620 22.0710 10.4120 21.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
621 21.9780 11.6500 20.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
622 23.1280 12.1890 19.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
623 26.6060 11.2010 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
624 27.7570 11.6720 20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
625 28.5900 10.5000 20.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
626 29.4190 10.8450 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
627 20.8490 9.8150 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
628 21.5960 10.2440 24.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
629 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
630 6 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
631 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
632 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
633 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
634 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
635 11 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
636 11 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
637 12 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
638 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
639 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
640 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
641 16 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
642 16 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
643 17 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
644 17 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
645 17 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
646 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
647 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
648
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
649 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
650
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
651 16 17 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
652 20.7710 13.9090 17.3950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
653 21.5990 12.4190 25.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
654 22.0370 11.1510 25.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
655 21.8530 10.4770 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
656 22.3090 9.2030 24.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
657 21.1930 11.0810 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
658 20.7230 12.4090 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
659 20.9220 13.0940 24.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
660 20.9870 10.3560 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
661 22.3000 10.3030 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
662 22.5580 11.6070 20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
663 23.7250 12.3660 20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
664 23.9740 13.5980 19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
665 23.0570 14.0730 18.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
666 21.8900 13.3170 18.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
667 21.6410 12.0820 19.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
668 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
669 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
670 5 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
671 6 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
672 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
673 8 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
674 8 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
675 9 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
676 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
677 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
678 12 11 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
679 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
680 14 13 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
681 15 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
682 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
683 16 15 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
684 16 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
685 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
686 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
687
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
688 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
689
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
690 17 18 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
691 25.3290 10.4220 19.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
692 21.8630 10.2850 24.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
693 21.7910 10.8780 25.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
694 19.3810 12.4340 23.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
695 20.2730 11.7550 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
696 20.9910 10.7760 23.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
697 20.7520 11.8870 25.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
698 22.7100 9.3050 24.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
699 19.5480 11.5280 26.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
700 21.3220 13.3140 25.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
701 20.8570 10.3260 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
702 21.8180 11.0860 21.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
703 21.5520 12.4460 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
704 22.4570 13.1680 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
705 23.6300 12.5320 19.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
706 23.9010 11.1800 20.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
707 22.9980 10.4540 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
708 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
709 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
710 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
711 6 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
712 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
713 7 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
714 8 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
715 7 9 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
716 10 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
717 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
718 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
719 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
720 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
721 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
722 16 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
723 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
724 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
725 17 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
726 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
727 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
728
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
729 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
730
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
731 20 21 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
732 18.0360 15.1780 25.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
733 22.1580 9.9560 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
734 21.7380 9.4450 22.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
735 21.3070 12.9370 22.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
736 21.5180 11.7630 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
737 22.0160 11.2920 23.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
738 21.2400 10.5640 21.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
739 22.6590 9.2240 24.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
740 22.0010 10.7000 20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
741 19.7110 10.4760 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
742 22.3150 12.0980 24.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
743 21.0470 12.4840 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
744 20.6470 11.7740 26.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
745 19.4310 12.1180 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
746 18.6170 13.1760 26.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
747 19.0220 13.8920 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
748 20.2380 13.5470 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
749 24.3110 9.9210 20.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
750 24.0210 11.7480 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
751 23.4670 11.0980 20.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
752 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
753 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
754 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
755 6 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
756 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
757 7 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
758 8 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
759 9 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
760 7 10 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
761 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
762 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
763 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
764 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
765 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
766 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
767 16 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
768 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
769 17 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
770 20 18 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
771 20 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
772 20 19 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
773 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
774 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
775
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
776 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
777
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
778 15 16 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
779 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
780 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
781 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
782 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
783 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
784 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
785 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
786 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
787 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
788 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
789 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
790 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
791 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
792 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
793 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
794 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
795 3 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
796 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
797 5 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
798 6 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
799 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
800 7 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
801 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
802 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
803 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
804 10 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
805 11 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
806 12 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
807 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
808 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
809 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
810 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
811 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
812
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
813 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
814
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
815 16 18 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
816 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
817 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
818 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
819 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
820 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
821 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
822 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
823 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
824 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
825 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
826 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
827 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
828 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
829 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
830 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
831 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
832 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
833 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
834 4 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
835 5 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
836 6 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
837 6 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
838 7 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
839 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
840 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
841 10 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
842 11 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
843 11 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
844 12 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
845 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
846 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
847 15 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
848 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
849 16 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
850 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
851 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
852
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
853 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
854
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
855 14 16 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
856 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
857 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
858 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
859 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
860 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
861 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
862 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
863 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
864 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
865 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
866 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
867 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
868 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
869 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
870 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
871 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
872 6 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
873 6 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
874 1 7 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
875 8 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
876 8 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
877 9 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
878 9 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
879 10 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
880 11 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
881 11 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
882 12 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
883 13 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
884 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
885 14 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
886 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
887 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
888
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
889 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
890
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
891 18 20 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
892 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
893 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
894 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
895 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
896 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
897 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
898 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
899 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
900 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
901 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
902 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
903 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
904 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
905 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
906 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
907 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
908 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
909 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
910 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
911 3 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
912 2 4 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
913 5 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
914 7 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
915 8 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
916 8 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
917 7 9 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
918 10 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
919 11 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
920 12 9 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
921 13 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
922 13 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
923 14 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
924 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
925 16 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
926 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
927 17 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
928 17 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
929 18 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
930 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
931 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
932
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
933 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
934
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
935 18 20 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
936 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
937 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
938 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
939 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
940 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
941 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
942 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
943 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
944 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
945 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
946 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
947 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
948 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
949 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
950 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
951 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
952 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
953 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
954 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
955 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
956 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
957 6 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
958 6 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
959 8 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
960 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
961 8 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
962 9 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
963 10 6 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
964 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
965 11 12 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
966 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
967 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
968 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
969 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
970 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
971 17 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
972 18 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
973 18 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
974 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
975 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
976
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
977 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
978
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
979 18 19 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
980 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
981 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
982 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
983 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
984 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
985 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
986 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
987 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
988 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
989 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
990 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
991 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
992 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
993 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
994 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
995 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
996 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
997 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
998 4 2 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
999 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1000 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1001 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1002 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1003 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1004 9 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1005 9 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1006 10 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1007 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1008 11 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1009 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1010 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1011 14 13 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1012 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1013 16 15 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1014 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1015 18 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1016 18 17 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1017 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1018 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1019
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1020 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1021
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1022 19 21 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1023 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1024 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1025 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1026 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1027 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1028 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1029 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1030 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1031 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1032 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1033 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1034 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1035 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1036 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1037 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1038 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1039 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1040 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1041 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1042 4 2 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1043 4 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1044 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1045 6 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1046 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1047 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1048 9 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1049 9 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1050 10 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1051 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1052 11 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1053 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1054 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1055 11 13 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1056 12 14 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1057 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1058 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1059 17 16 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1060 18 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1061 19 18 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1062 19 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1063 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1064 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1065
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1066 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1067
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1068 16 17 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1069 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1070 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1071 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1072 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1073 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1074 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1075 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1076 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1077 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1078 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1079 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1080 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1081 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1082 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1083 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1084 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1085 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1086 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1087 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1088 1 5 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1089 6 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1090 7 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1091 8 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1092 9 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1093 10 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1094 11 7 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1095 12 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1096 12 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1097 13 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1098 14 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1099 14 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1100 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1101 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1102 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1103 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1104
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1105 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1106
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1107 20 22 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1108 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1109 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1110 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1111 21.7250 10.9910 21.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1112 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1113 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1114 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1115 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1116 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1117 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1118 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1119 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1120 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1121 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1122 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1123 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1124 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1125 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1126 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1127 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1128 3 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1129 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1130 4 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1131 5 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1132 6 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1133 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1134 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1135 8 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1136 4 9 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1137 10 9 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1138 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1139 12 11 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1140 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1141 14 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1142 14 13 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1143 15 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1144 16 15 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1145 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1146 18 17 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1147 19 18 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1148 20 19 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1149 20 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1150 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1151 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1152
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1153 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1154
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1155 8 8 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1156 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1157 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1158 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1159 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1160 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1161 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1162 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1163 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1164 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1165 2 3 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1166 4 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1167 5 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1168 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1169 7 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1170 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1171 8 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1172 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1173 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1174
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1175 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1176
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1177 22 25 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1178 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1179 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1180 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1181 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1182 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1183 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1184 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1185 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1186 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1187 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1188 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1189 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1190 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1191 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1192 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1193 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1194 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1195 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1196 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1197 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1198 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1199 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1200 2 1 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1201 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1202 4 3 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1203 5 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1204 6 5 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1205 6 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1206 7 5 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1207 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1208 9 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1209 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1210 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1211 12 11 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1212 12 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1213 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1214 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1215 15 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1216 15 14 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1217 16 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1218 17 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1219 18 17 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1220 19 18 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1221 20 19 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1222 21 20 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1223 22 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1224 22 21 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1225 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1226 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1227
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1228 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1229
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1230 19 21 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1231 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1232 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1233 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1234 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1235 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1236 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1237 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1238 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1239 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1240 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1241 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1242 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1243 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1244 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1245 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1246 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1247 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1248 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1249 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1250 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1251 5 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1252 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1253 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1254 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1255 11 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1256 12 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1257 12 8 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1258 12 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1259 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1260 13 5 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1261 14 13 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1262 14 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1263 15 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1264 15 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1265 15 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1266 16 11 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1267 17 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1268 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1269 18 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1270 19 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1271 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1272 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1273
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1274 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1275
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1276 16 17 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1277 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1278 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1279 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1280 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1281 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1282 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1283 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1284 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1285 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1286 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1287 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1288 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1289 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1290 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1291 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1292 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1293 4 1 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1294 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1295 6 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1296 7 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1297 7 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1298 8 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1299 8 2 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1300 8 3 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1301 9 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1302 10 9 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1303 11 10 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1304 12 11 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1305 13 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1306 14 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1307 14 13 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1308 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1309 16 12 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1310 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1311 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1312
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1313 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1314
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1315 11 12 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1316 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1317 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1318 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1319 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1320 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1321 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1322 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1323 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1324 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1325 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1326 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1327 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1328 3 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1329 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1330 7 3 1 1
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1331 7 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1332 8 4 1 6
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1333 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1334 9 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1335 10 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1336 10 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1337 11 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1338 11 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1339 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1340 $$$$
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1341
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1342 RDKit 3D
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1343
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1344 18 20 0 0 0 0 0 0 0 0999 V2000
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1345 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1346 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1347 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1348 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1349 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1350 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1351 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1352 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1353 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1354 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1355 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1356 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1357 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1358 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1359 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1360 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1361 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1362 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1363 2 1 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1364 3 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1365 4 2 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1366 5 4 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1367 6 5 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1368 7 6 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1369 8 7 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1370 9 8 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1371 10 9 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1372 11 10 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1373 12 11 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1374 13 12 2 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1375 13 8 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1376 13 4 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1377 14 6 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1378 15 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1379 16 15 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1380 17 16 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1381 18 14 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1382 18 17 1 0
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1383 M END
06828e0cc8a7 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 714e984db6ba1198cacf4dcf325320a5889fa02c"
bgruening
parents:
diff changeset
1384 $$$$