Mercurial > repos > bgruening > xchem_transfs_scoring
diff test-data/ligands.sdf @ 0:de29b4f35536 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
| author | bgruening |
|---|---|
| date | Fri, 27 Mar 2020 09:18:53 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligands.sdf Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,1510 @@ +MolPort-002-851-943 + rDOCK(R) 3D +libRbt.so/2013.1/901 2013/11/27 + 19 20 0 0 0 0 0 0 0 0999 V2000 + 28.6216 -44.1866 73.3638 C 0 0 0 0 0 0 + 30.1353 -44.0328 73.4362 C 0 0 0 0 0 0 + 30.7597 -45.2722 73.8147 O 0 0 0 0 0 0 + 32.1148 -45.2860 73.9853 C 0 0 0 0 0 0 + 32.8758 -44.2937 74.5886 C 0 0 0 0 0 0 + 34.2640 -44.4447 74.6917 C 0 0 0 0 0 0 + 34.9396 -43.4382 75.2691 F 0 0 0 0 0 0 + 34.9421 -45.5768 74.2048 C 0 0 0 0 0 0 + 34.1425 -46.5638 73.5990 C 0 0 0 0 0 0 + 32.7560 -46.4133 73.4768 C 0 0 0 0 0 0 + 36.4169 -45.7333 74.2945 C 0 0 0 0 0 0 + 37.3030 -44.7299 73.8615 C 0 0 0 0 0 0 + 38.6916 -44.8971 73.9261 C 0 0 0 0 0 0 + 39.2314 -46.0682 74.4460 C 0 0 0 0 0 0 + 38.3836 -47.0720 74.8981 C 0 0 0 0 0 0 + 36.9964 -46.9076 74.8159 C 0 0 0 0 0 0 + 30.6590 -43.6789 72.0407 C 0 0 0 0 0 0 + 31.1658 -44.4817 71.2685 O 0 0 0 0 0 0 + 30.5050 -42.3687 71.7235 O 0 0 0 0 0 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