Mercurial > repos > bgruening > sygma
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