Mercurial > repos > bgruening > ctb_rdkit_descriptors
diff test-data/mol.pdb @ 8:a1c53f0533b0 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
| author | bgruening |
|---|---|
| date | Wed, 17 Feb 2021 12:59:43 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/mol.pdb Wed Feb 17 12:59:43 2021 +0000 @@ -0,0 +1,72 @@ +COMPND CNCC(O)CCCc1ccccc1 +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 C UNL 1 9.206 6.617 23.375 1.00 0.00 C +HETATM 2 N UNL 1 9.288 5.239 22.843 1.00 0.00 N1+ +HETATM 3 C UNL 1 9.901 4.245 23.787 1.00 0.00 C +HETATM 4 C UNL 1 9.552 2.837 23.275 1.00 0.00 C +HETATM 5 O UNL 1 10.280 2.666 22.057 1.00 0.00 O +HETATM 6 C UNL 1 9.877 1.780 24.331 1.00 0.00 C +HETATM 7 C UNL 1 9.398 0.387 23.922 1.00 0.00 C +HETATM 8 C UNL 1 10.424 -0.687 24.293 1.00 0.00 C +HETATM 9 C UNL 1 11.616 -0.605 23.380 1.00 0.00 C +HETATM 10 C UNL 1 11.773 -1.516 22.327 1.00 0.00 C +HETATM 11 C UNL 1 12.918 -1.487 21.533 1.00 0.00 C +HETATM 12 C UNL 1 13.916 -0.552 21.786 1.00 0.00 C +HETATM 13 C UNL 1 13.767 0.367 22.824 1.00 0.00 C +HETATM 14 C UNL 1 12.623 0.342 23.620 1.00 0.00 C +HETATM 15 H UNL 1 8.759 7.256 22.643 1.00 0.00 H +HETATM 16 H UNL 1 10.189 6.970 23.605 1.00 0.00 H +HETATM 17 H UNL 1 8.609 6.620 24.264 1.00 0.00 H +HETATM 18 H UNL 1 9.849 5.259 21.991 1.00 0.00 H +HETATM 19 H UNL 1 8.329 4.932 22.679 1.00 0.00 H +HETATM 20 H UNL 1 9.504 4.384 24.771 1.00 0.00 H +HETATM 21 H UNL 1 10.962 4.375 23.832 1.00 0.00 H +HETATM 22 H UNL 1 8.505 2.722 23.087 1.00 0.00 H +HETATM 23 H UNL 1 11.228 2.771 22.229 1.00 0.00 H +HETATM 24 H UNL 1 9.401 2.052 25.249 1.00 0.00 H +HETATM 25 H UNL 1 10.941 1.741 24.440 1.00 0.00 H +HETATM 26 H UNL 1 9.242 0.370 22.864 1.00 0.00 H +HETATM 27 H UNL 1 8.487 0.178 24.443 1.00 0.00 H +HETATM 28 H UNL 1 9.974 -1.653 24.199 1.00 0.00 H +HETATM 29 H UNL 1 10.746 -0.530 25.301 1.00 0.00 H +HETATM 30 H UNL 1 11.037 -2.214 22.138 1.00 0.00 H +HETATM 31 H UNL 1 13.025 -2.159 20.758 1.00 0.00 H +HETATM 32 H UNL 1 14.769 -0.538 21.204 1.00 0.00 H +HETATM 33 H UNL 1 14.504 1.066 23.003 1.00 0.00 H +HETATM 34 H UNL 1 12.517 1.022 24.389 1.00 0.00 H +CONECT 1 2 15 16 17 +CONECT 2 1 3 18 19 +CONECT 3 2 4 20 21 +CONECT 4 3 5 6 22 +CONECT 5 4 23 +CONECT 6 4 7 24 25 +CONECT 7 6 8 26 27 +CONECT 8 7 9 28 29 +CONECT 9 8 10 10 14 +CONECT 10 9 9 11 30 +CONECT 11 10 12 12 31 +CONECT 12 11 11 13 32 +CONECT 13 12 14 14 33 +CONECT 14 9 13 13 34 +CONECT 15 1 +CONECT 16 1 +CONECT 17 1 +CONECT 18 2 +CONECT 19 2 +CONECT 20 3 +CONECT 21 3 +CONECT 22 4 +CONECT 23 5 +CONECT 24 6 +CONECT 25 6 +CONECT 26 7 +CONECT 27 7 +CONECT 28 8 +CONECT 29 8 +CONECT 30 10 +CONECT 31 11 +CONECT 32 12 +CONECT 33 13 +CONECT 34 14 +MASTER 0 0 0 0 0 0 0 0 34 0 34 0 +END