Mercurial > repos > bgruening > sucos_max_score
diff test-data/cluster4.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/cluster4.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 + 21.2480 11.2160 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 4 3 2 0 + 5 3 1 0 + 6 5 1 0 + 7 6 1 0 + 8 7 1 0 + 9 1 1 0 + 10 9 1 0 + 11 10 1 0 + 12 11 1 0 + 13 12 1 0 + 13 1 1 0 + 14 11 1 0 + 15 14 1 0 + 16 15 2 0 + 17 16 1 0 + 18 17 2 0 + 19 18 1 0 + 20 15 1 0 + 20 19 2 0 +M END +$$$$