diff test-data/ref_mol.sdf @ 0:0332c2ff19f2 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:09 -0400
parents
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ref_mol.sdf	Tue Jul 21 05:25:09 2020 -0400
@@ -0,0 +1,49 @@
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+    3.9712    0.1501    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5166    0.3848    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6474   -0.7021    0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2473   -0.5387    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.2286   -0.2315   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4500    0.4259   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.3911    0.0755    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0310   -0.7738    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6867   -1.0391    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6323    0.7131    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0373    1.5357    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  1  0
+  3  4  1  0
+  4  5  2  0
+  5  6  1  0
+  6  7  2  0
+  7  8  1  0
+  8  9  2  0
+  7 10  1  0
+  2 11  2  0
+  9  4  1  0
+M  END
+>  <Amides>  (1) 
+[{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }]
+
+>  <N-Alkylation>  (1) 
+[{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }]
+
+>  <SNAr>  (1) 
+[{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }]
+
+>  <chain>  (1) 
+A
+
+>  <cmpd_id>  (1) 
+CMPD_FIVE
+
+>  <model_id>  (1) 
+4CUT
+
+>  <path_to_pdb>  (1) 
+WONKA_DATA/4CUT.pdb
+
+$$$$