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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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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