diff options
Diffstat (limited to 'paper/data/swiss-test-predictions.csv')
| -rw-r--r-- | paper/data/swiss-test-predictions.csv | 300 |
1 files changed, 150 insertions, 150 deletions
diff --git a/paper/data/swiss-test-predictions.csv b/paper/data/swiss-test-predictions.csv index d7d3aed..e29dfc8 100644 --- a/paper/data/swiss-test-predictions.csv +++ b/paper/data/swiss-test-predictions.csv @@ -1,150 +1,150 @@ -SMILES,LOAEL,Confidence -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.01794715844037741,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.003704100538404407,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.018852352457952175,1 -CCSCSP(=S)(OCC)OCC,0.0021023210664433286,1 -COP(=O)(SC)N,0.04410478581346265,0.13333333333333333 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00898867484921591,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.006903877081709983,1 -CNC(=O)CSP(=S)(OC)OC,0.014586463336609087,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.02194523383160381,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0076378016603483945,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0139964815777352,1 -CCCSP(=O)(SCCC)OCC,0.0039708180107792,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926292,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.008964221294853195,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.012545268999857112,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.023361898797403968,1 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04648505111611411,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.020051610861635198,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.002030634495407439,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.010491692954644357,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.03863788529799391,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.07612835860304588,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007483639294210563,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.06613441961672208,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0408434862702137,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.047855706583085175,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.050248243287795286,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.04246157549199767,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.05646273633409459,1 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