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diff test-data/o.smi @ 1:0e330829de40 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
author bgruening
date Sun, 15 Mar 2020 13:18:38 -0400
parents a2369e86bc48
children
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--- a/test-data/o.smi	Mon Sep 30 17:38:26 2019 -0400
+++ b/test-data/o.smi	Sun Mar 15 13:18:38 2020 -0400
@@ -1,16 +1,17 @@
-Oc1ccccc1 SYGMA0MOL0 1.0
-O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O SYGMA0MOL1 0.25
-O=S(=O)(O)Oc1ccccc1 SYGMA0MOL2 0.119
-Oc1ccc(O)cc1 SYGMA0MOL3 0.056
-COc1ccccc1 SYGMA0MOL4 0.054
-Oc1ccccc1O SYGMA0MOL5 0.032
-O=C(O)C1OC(Oc2ccc(O)cc2)C(O)C(O)C1O SYGMA0MOL6 0.014
-O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O SYGMA0MOL7 0.008
-O=S(=O)(O)Oc1ccc(O)cc1 SYGMA0MOL8 0.00666
-O=S(=O)(O)Oc1ccccc1O SYGMA0MOL9 0.00381
-COc1ccc(O)cc1 SYGMA0MOL10 0.00302
-COc1ccccc1O SYGMA0MOL11 0.00173
-CCOCC SYGMA1MOL0 1.0
-CCO SYGMA1MOL1 0.087
-CCOC1OC(C(=O)O)C(O)C(O)C1O SYGMA1MOL2 0.00879
-CCOS(=O)(=O)O SYGMA1MOL3 0.00157
+smiles	compound_id	sygma_score
+Oc1ccccc1	SYGMA0MOL0	1.0
+O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O	SYGMA0MOL1	0.25
+O=S(=O)(O)Oc1ccccc1	SYGMA0MOL2	0.119
+Oc1ccc(O)cc1	SYGMA0MOL3	0.056
+COc1ccccc1	SYGMA0MOL4	0.054
+Oc1ccccc1O	SYGMA0MOL5	0.032
+O=C(O)C1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	SYGMA0MOL6	0.014
+O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O	SYGMA0MOL7	0.008
+O=S(=O)(O)Oc1ccc(O)cc1	SYGMA0MOL8	0.00666
+O=S(=O)(O)Oc1ccccc1O	SYGMA0MOL9	0.00381
+COc1ccc(O)cc1	SYGMA0MOL10	0.00302
+COc1ccccc1O	SYGMA0MOL11	0.00173
+CCOCC	SYGMA1MOL0	1.0
+CCO	SYGMA1MOL1	0.087
+CCOC1OC(C(=O)O)C(O)C(O)C1O	SYGMA1MOL2	0.00879
+CCOS(=O)(=O)O	SYGMA1MOL3	0.00157