Mercurial > repos > bgruening > prepare_ligands_for_docking

diff test-data/obgrep_on_8_mol.smi @ 0:06340f46ecb8 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:55:09 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/obgrep_on_8_mol.smi	Fri May 10 08:55:09 2019 -0400
@@ -0,0 +1,5 @@
+c1coc(c1)CNc1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl	
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4ccc(c1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC	
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4ccc(c1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC.C1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl	
+CC(=O)Oc1ccccc1C(=O)[O-]	
+CC(=O)Oc1ccccc1C(=O)[O-]