Mercurial > repos > bgruening > ctb_im_standardize
diff test-data/screen_output2.sdf @ 0:fbfac03ce8c3 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:24:19 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/screen_output2.sdf Tue Jul 21 05:24:19 2020 -0400 @@ -0,0 +1,2215 @@ +1-7364 + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0227 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