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annotate test-data/o.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
parents a2369e86bc48
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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1
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
1 smiles compound_id sygma_score
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
2 Oc1ccccc1 SYGMA0MOL0 1.0
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
3 O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O SYGMA0MOL1 0.25
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
4 O=S(=O)(O)Oc1ccccc1 SYGMA0MOL2 0.119
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
5 Oc1ccc(O)cc1 SYGMA0MOL3 0.056
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
6 COc1ccccc1 SYGMA0MOL4 0.054
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
7 Oc1ccccc1O SYGMA0MOL5 0.032
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
8 O=C(O)C1OC(Oc2ccc(O)cc2)C(O)C(O)C1O SYGMA0MOL6 0.014
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
9 O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O SYGMA0MOL7 0.008
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
10 O=S(=O)(O)Oc1ccc(O)cc1 SYGMA0MOL8 0.00666
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
11 O=S(=O)(O)Oc1ccccc1O SYGMA0MOL9 0.00381
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
12 COc1ccc(O)cc1 SYGMA0MOL10 0.00302
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
13 COc1ccccc1O SYGMA0MOL11 0.00173
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
14 CCOCC SYGMA1MOL0 1.0
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
15 CCO SYGMA1MOL1 0.087
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
16 CCOC1OC(C(=O)O)C(O)C(O)C1O SYGMA1MOL2 0.00879
0e330829de40 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
bgruening
parents: 0
diff changeset
17 CCOS(=O)(=O)O SYGMA1MOL3 0.00157