comparison test-data/o_detailed.smi @ 1:0e330829de40 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"

1:0e330829de40

smiles	compound_id	sygma_score	molecular_formula	sygma_n	sygma_pathway
Oc1ccccc1	SYGMA0MOL0	1.0	C6H6O	1	parent;
O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O	SYGMA0MOL1	0.25	C12H14O7	2	O-glucuronidation_(aromatic_hydroxyl); 
O=S(=O)(O)Oc1ccccc1	SYGMA0MOL2	0.119	C6H6O4S	2	sulfation_(aromatic_hydroxyl); 
Oc1ccc(O)cc1	SYGMA0MOL3	0.056	C6H6O2	2	aromatic_hydroxylation_(para_to_oxygen); 
COc1ccccc1	SYGMA0MOL4	0.054	C7H8O	2	methylation_(aromatic_OH); 
Oc1ccccc1O	SYGMA0MOL5	0.032	C6H6O2	2	aromatic_hydroxylation_(ortho_to_oxygen); 
O=C(O)C1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	SYGMA0MOL6	0.014	C12H14O8	3	aromatic_hydroxylation_(para_to_oxygen); O-glucuronidation_(aromatic_hydroxyl); 
O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O	SYGMA0MOL7	0.008	C12H14O8	3	aromatic_hydroxylation_(ortho_to_oxygen); O-glucuronidation_(aromatic_hydroxyl); 
O=S(=O)(O)Oc1ccc(O)cc1	SYGMA0MOL8	0.00666	C6H6O5S	3	aromatic_hydroxylation_(para_to_oxygen); sulfation_(aromatic_hydroxyl); 
O=S(=O)(O)Oc1ccccc1O	SYGMA0MOL9	0.00381	C6H6O5S	3	aromatic_hydroxylation_(ortho_to_oxygen); sulfation_(aromatic_hydroxyl); 
COc1ccc(O)cc1	SYGMA0MOL10	0.00302	C7H8O2	3	aromatic_hydroxylation_(para_to_oxygen); methylation_(aromatic_OH); 
COc1ccccc1O	SYGMA0MOL11	0.00173	C7H8O2	3	aromatic_hydroxylation_(ortho_to_oxygen); methylation_(aromatic_OH); 
CCOCC	SYGMA1MOL0	1.0	C4H10O	1	parent;
CCO	SYGMA1MOL1	0.087	C2H6O	2	O-dealkylation_(aliphatic); 
CCOC1OC(C(=O)O)C(O)C(O)C1O	SYGMA1MOL2	0.00879	C8H14O7	3	O-dealkylation_(aliphatic); O-glucuronidation_(aliphatic_hydroxyl); 
CCOS(=O)(=O)O	SYGMA1MOL3	0.00157	C2H6O4S	3	O-dealkylation_(aliphatic); sulfation_(aliphatic_hydroxyl);