diff test-data/cluster_butina_output1.sdf @ 0:0eb24d808e75 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:31:14 -0400
parents
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster_butina_output1.sdf	Mon Jul 27 11:31:14 2020 -0400
@@ -0,0 +1,2931 @@
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+M  END
+>  <mr_id>  (5) 
+8393
+
+>  <SMI>  (5) 
+Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
+
+>  <Cluster>  (5) 
+3
+
+$$$$
+
+     RDKit          2D
+
+ 27 30  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (6) 
+3250
+
+>  <SMI>  (6) 
+CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
+
+>  <Cluster>  (6) 
+3
+
+$$$$
+
+     RDKit          2D
+
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+M  END
+>  <mr_id>  (7) 
+4347423
+
+>  <SMI>  (7) 
+NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
+
+>  <Cluster>  (7) 
+26
+
+$$$$
+
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+
+ 32 34  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (8) 
+4255941
+
+>  <SMI>  (8) 
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
+
+>  <Cluster>  (8) 
+25
+
+$$$$
+
+     RDKit          2D
+
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+M  END
+>  <mr_id>  (9) 
+66
+
+>  <SMI>  (9) 
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
+
+>  <Cluster>  (9) 
+2
+
+$$$$
+
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+M  END
+>  <mr_id>  (10) 
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+M  END
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+M  END
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+M  END
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+M  END
+>  <mr_id>  (14) 
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+
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+>  <Cluster>  (14) 
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+$$$$
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+M  END
+>  <mr_id>  (15) 
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+$$$$
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+$$$$
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+M  END
+>  <mr_id>  (17) 
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+$$$$
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+M  END
+>  <mr_id>  (18) 
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+>  <SMI>  (18) 
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+>  <Cluster>  (18) 
+18
+
+$$$$
+
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+M  END
+>  <mr_id>  (19) 
+4209966
+
+>  <SMI>  (19) 
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
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+>  <Cluster>  (19) 
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+$$$$
+
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+M  END
+>  <mr_id>  (20) 
+4362207
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+>  <SMI>  (20) 
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+>  <Cluster>  (20) 
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+$$$$
+
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+M  END
+>  <mr_id>  (21) 
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+>  <SMI>  (21) 
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+$$$$
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+$$$$
+
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+M  END
+>  <mr_id>  (27) 
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+>  <Cluster>  (27) 
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+$$$$
+
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+M  END
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+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
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+$$$$
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+M  END
+>  <mr_id>  (29) 
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+$$$$
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+$$$$
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+>  <mr_id>  (31) 
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+M  END
+>  <mr_id>  (32) 
+4197090
+
+>  <SMI>  (32) 
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+
+>  <Cluster>  (32) 
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+$$$$
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+M  END
+>  <mr_id>  (33) 
+2424686
+
+>  <SMI>  (33) 
+CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
+
+>  <Cluster>  (33) 
+7
+
+$$$$
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+M  END
+>  <mr_id>  (34) 
+67
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+>  <SMI>  (34) 
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+
+>  <Cluster>  (34) 
+6
+
+$$$$
+
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+M  END
+>  <mr_id>  (35) 
+4291116
+
+>  <SMI>  (35) 
+COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
+
+>  <Cluster>  (35) 
+5
+
+$$$$
+
+     RDKit          2D
+
+ 34 38  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (36) 
+4297285
+
+>  <SMI>  (36) 
+OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
+
+>  <Cluster>  (36) 
+4
+
+$$$$