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annotate test-data/o_detailed.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
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0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
1 smiles compound_id sygma_score molecular_formula sygma_n sygma_pathway
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
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diff changeset
2 Oc1ccccc1 SYGMA0MOL0 1.0 C6H6O 1 parent;
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
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3 O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O SYGMA0MOL1 0.25 C12H14O7 2 O-glucuronidation_(aromatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
4 O=S(=O)(O)Oc1ccccc1 SYGMA0MOL2 0.119 C6H6O4S 2 sulfation_(aromatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
5 Oc1ccc(O)cc1 SYGMA0MOL3 0.056 C6H6O2 2 aromatic_hydroxylation_(para_to_oxygen);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
6 COc1ccccc1 SYGMA0MOL4 0.054 C7H8O 2 methylation_(aromatic_OH);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
7 Oc1ccccc1O SYGMA0MOL5 0.032 C6H6O2 2 aromatic_hydroxylation_(ortho_to_oxygen);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
8 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);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
9 O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O SYGMA0MOL7 0.008 C12H14O8 3 aromatic_hydroxylation_(ortho_to_oxygen); O-glucuronidation_(aromatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
10 O=S(=O)(O)Oc1ccc(O)cc1 SYGMA0MOL8 0.00666 C6H6O5S 3 aromatic_hydroxylation_(para_to_oxygen); sulfation_(aromatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
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11 O=S(=O)(O)Oc1ccccc1O SYGMA0MOL9 0.00381 C6H6O5S 3 aromatic_hydroxylation_(ortho_to_oxygen); sulfation_(aromatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
12 COc1ccc(O)cc1 SYGMA0MOL10 0.00302 C7H8O2 3 aromatic_hydroxylation_(para_to_oxygen); methylation_(aromatic_OH);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
13 COc1ccccc1O SYGMA0MOL11 0.00173 C7H8O2 3 aromatic_hydroxylation_(ortho_to_oxygen); methylation_(aromatic_OH);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
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14 CCOCC SYGMA1MOL0 1.0 C4H10O 1 parent;
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
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diff changeset
15 CCO SYGMA1MOL1 0.087 C2H6O 2 O-dealkylation_(aliphatic);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
16 CCOC1OC(C(=O)O)C(O)C(O)C1O SYGMA1MOL2 0.00879 C8H14O7 3 O-dealkylation_(aliphatic); O-glucuronidation_(aliphatic_hydroxyl);
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents:
diff changeset
17 CCOS(=O)(=O)O SYGMA1MOL3 0.00157 C2H6O4S 3 O-dealkylation_(aliphatic); sulfation_(aliphatic_hydroxyl);