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Diffstat (limited to 'paper/data/mazzatorta-test-predictions.csv')
| -rw-r--r-- | paper/data/mazzatorta-test-predictions.csv | 149 |
1 files changed, 149 insertions, 0 deletions
diff --git a/paper/data/mazzatorta-test-predictions.csv b/paper/data/mazzatorta-test-predictions.csv new file mode 100644 index 0000000..6c61db5 --- /dev/null +++ b/paper/data/mazzatorta-test-predictions.csv @@ -0,0 +1,149 @@ +SMILES,LOAEL,Confidence,Dataset +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,mazzatorta-prediction +CCSCSP(=S)(OCC)OCC,0.0016300938762789745,1,mazzatorta-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.001847030797857755,1,mazzatorta-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,0.0031106867605998826,1,mazzatorta-prediction +CCCSP(=O)(SCCC)OCC,0.0061411247977180205,1,mazzatorta-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007526804342298479,1,mazzatorta-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008291760373156038,1,mazzatorta-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.00947421966200617,1,mazzatorta-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00998805136771544,1,mazzatorta-prediction 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