Mercurial > repos > bgruening > sucos_docking_scoring
diff test-data/split_3.sdf @ 0:f8f53668d5a2 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:58:43 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split_3.sdf Wed Oct 02 12:58:43 2019 -0400 @@ -0,0 +1,399 @@ + + 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 + 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