Mercurial > repos > bgruening > ctb_im_conformers
diff test-data/screen_output1.sdf @ 0:b6cdd73f0c14 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:25:54 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/screen_output1.sdf Tue Jul 21 05:25:54 2020 -0400 @@ -0,0 +1,1570 @@ +9-16b + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9974 -1.9346 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8398 -1.3126 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6816 0.0699 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0626 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