Mercurial > repos > bgruening > sucos_max_score
diff test-data/cluster6.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/cluster6.sdf Wed Oct 02 12:57:54 2019 -0400 @@ -0,0 +1,22 @@ + + RDKit 3D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 4 3 2 0 + 5 2 1 0 + 6 5 1 0 + 7 1 1 0 + 7 6 1 0 + 8 3 1 0 +M END +$$$$