diff options
Diffstat (limited to 'data/combined-test-predictions.csv')
| -rw-r--r-- | data/combined-test-predictions.csv | 292 |
1 files changed, 146 insertions, 146 deletions
diff --git a/data/combined-test-predictions.csv b/data/combined-test-predictions.csv index db503b2..a39bc69 100644 --- a/data/combined-test-predictions.csv +++ b/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.022613188319232452,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.01427623251867895,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.0039055723532512654,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.00061449,0.0013412206725761037,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.017329999717435547,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.011060482604012548,1,combined-prediction -COP(=O)(SC)N,0.0020549,0.32686975597991175,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.010081251478298994,1,combined-prediction 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+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.28615321598312393,0.22727272727272727,combined-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.14073564290622803,0.5238095238095238,combined-prediction O=Cc1ccco1,0.62445,0.12487,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.12418355176644183,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.7718941842378951,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.47721321130047156,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.6037122433930873,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.8106366739911756,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.0833355353580093,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.10858688334353366,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.45051257469048867,1,combined-prediction -ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.27892917563036485,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4457808075272036,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.12629032616320499,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.12374297824529319,1,combined-prediction -Oc1ccccc1c1ccccc1,3.1197,0.23249187284217376,1,combined-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.08483486708186733,0.4,combined-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.7882747528257691,0.4444444444444444,combined-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.30789314787939004,0.2,combined-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.22921095816235462,0.5714285714285714,combined-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.776601225740296,0.5416666666666666,combined-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.0782700957052491,0.7647058823529411,combined-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.09902360209177057,0.30303030303030304,combined-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.31948866306169044,0.20833333333333334,combined-prediction +ClCCP(=O)(O)O,0.9723550000000001,3.5513890262080436,0.16666666666666666,combined-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.19278665189974828,0.6153846153846154,combined-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.5622280221828752,0.15789473684210525,combined-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.11355586792202625,0.3157894736842105,combined-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.06474733012562413,0.6923076923076923,combined-prediction +Oc1ccccc1c1ccccc1,3.1197,0.14128212505165622,0.42857142857142855,combined-prediction OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666,combined-prediction |