diff test-data/o2.smi @ 0:a2369e86bc48 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
author bgruening
date Mon, 30 Sep 2019 17:38:26 -0400
parents
children 0e330829de40
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/o2.smi	Mon Sep 30 17:38:26 2019 -0400
@@ -0,0 +1,32 @@
+CC(=O)Oc1ccccc1C(=O)O SYGMA0MOL0 1.0
+O=C(O)c1ccccc1O SYGMA0MOL1 0.529
+CC(=O)Oc1cc(O)ccc1C(=O)O SYGMA0MOL2 0.061
+CC(=O)Oc1ccc(O)cc1C(=O)O SYGMA0MOL3 0.056
+O=C(CO)Oc1ccccc1C(=O)O SYGMA0MOL4 0.049
+O=C(O)c1ccc(O)cc1O SYGMA0MOL5 0.03227
+CC(=O)Oc1c(O)cccc1C(=O)O SYGMA0MOL6 0.032
+O=C(O)c1cc(O)ccc1O SYGMA0MOL7 0.02962
+CC(=O)Oc1ccccc1 SYGMA0MOL8 0.023
+O=C(O)c1cccc(O)c1O SYGMA0MOL9 0.01693
+O=C(O)C(=O)Oc1ccccc1C(=O)O SYGMA0MOL10 0.016
+O=C(O)CO SYGMA0MOL11 0.01333
+Oc1ccccc1 SYGMA0MOL12 0.01217
+O=C(O)C(=O)O SYGMA0MOL13 0.00435
+O=C(O)Oc1ccccc1C(=O)O SYGMA0MOL14 0.00355
+CC(=O)Oc1cc(O)c(O)cc1C(=O)O SYGMA0MOL15 0.00342
+O=C(CO)Oc1cc(O)ccc1C(=O)O SYGMA0MOL16 0.00299
+O=C(CO)Oc1ccc(O)cc1C(=O)O SYGMA0MOL17 0.00274
+CC(=O)Oc1c(C(=O)O)ccc(O)c1O SYGMA0MOL18 0.00195
+CC(=O)Oc1c(O)cc(O)cc1C(=O)O SYGMA0MOL19 0.00179
+CC(=O)Oc1c(O)ccc(O)c1C(=O)O SYGMA0MOL20 0.00179
+O=C(CO)Oc1c(O)cccc1C(=O)O SYGMA0MOL21 0.00157
+CC(=O)Oc1cccc(O)c1 SYGMA0MOL22 0.0014
+CC(=O)Oc1ccc(O)cc1 SYGMA0MOL23 0.00129
+O=C(CO)Oc1ccccc1 SYGMA0MOL24 0.00113
+O=C(O)C(=O)Oc1cc(O)ccc1C(=O)O SYGMA0MOL25 0.00098
+O=C(O)C(=O)Oc1ccc(O)cc1C(=O)O SYGMA0MOL26 0.0009
+CC(=O)Oc1ccccc1O SYGMA0MOL27 0.00074
+CC(=O)Oc1ccc(O)c(O)c1C(=O)O SYGMA0MOL28 0.00073
+O=C(O)C(=O)Oc1c(O)cccc1C(=O)O SYGMA0MOL29 0.00051
+O=COc1ccccc1C(=O)O SYGMA0MOL30 0.00037
+O=C(O)C(=O)Oc1ccccc1 SYGMA0MOL31 0.00037