Mercurial > repos > bgruening > sucos_max_score
diff test-data/split_2.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/split_2.sdf Wed Oct 02 12:57:54 2019 -0400 @@ -0,0 +1,385 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 + 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 3 1 1 0 + 4 1 1 0 + 5 2 1 0 + 6 3 2 0 + 7 4 1 0 + 8 6 1 0 + 8 5 2 0 + 7 9 1 1 + 10 7 1 0 + 11 8 1 0 +M END +$$$$ + + RDKit 3D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9260 11.0670 20.2530 C 0 0 0 0 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