Mercurial > repos > bgruening > sucos_max_score
diff test-data/cluster5.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/cluster5.sdf Wed Oct 02 12:57:54 2019 -0400 @@ -0,0 +1,47 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 + 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 3 2 1 0 + 4 3 1 0 + 5 4 1 0 + 6 1 1 0 + 6 5 1 0 + 7 3 1 0 + 8 7 1 0 + 9 8 2 0 + 10 9 1 0 + 11 10 2 0 + 12 11 1 0 + 13 8 1 0 + 13 12 2 0 + 5 14 1 1 + 15 14 1 0 + 16 14 2 0 + 17 15 1 0 + 18 17 1 0 + 19 18 1 0 + 20 11 1 0 +M END +$$$$