Mercurial > repos > bgruening > sucos_max_score
diff test-data/cluster1.sdf @ 0:bb5365381c8f draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:57:54 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cluster1.sdf Wed Oct 02 12:57:54 2019 -0400 @@ -0,0 +1,77 @@ + + RDKit 3D + + 16 18 0 0 0 0 0 0 0 0999 V2000 + 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 3 1 1 0 + 4 2 1 0 + 5 3 2 0 + 6 4 2 0 + 6 5 1 0 + 7 5 1 0 + 8 6 1 0 + 9 7 2 0 + 10 8 2 0 + 10 9 1 0 + 11 9 1 0 + 12 10 1 0 + 14 13 1 0 + 15 13 1 0 + 15 11 1 0 + 16 11 1 0 + 16 14 1 0 +M END +$$$$ + + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 3 2 2 0 + 4 2 1 0 + 5 3 1 0 + 6 4 2 0 + 7 6 1 0 + 7 5 2 0 + 8 6 1 0 + 9 8 2 0 + 10 9 1 0 + 10 7 1 0 + 11 9 1 0 + 12 10 1 0 + 13 12 1 0 + 14 13 1 0 + 15 14 1 0 +M END +$$$$