Mercurial > repos > bgruening > sucos_clustering
diff test-data/split_4.sdf @ 0:f80cfac80c53 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:58:19 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split_4.sdf Wed Oct 02 12:58:19 2019 -0400 @@ -0,0 +1,211 @@ + + RDKit 3D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 + 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 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