largest_errors_scaffold_seed17.csv

id,smiles,scaffold,y,prediction,model_spread,nearest_train_tanimoto,absolute_lower,absolute_upper,scaled_lower,scaled_upper,absolute_error,inside_absolute_interval
esol-0998,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,O=c1oc2ccccc2cc1C(CCc1ccc(-c2ccccc2)cc1)c1ccccc1,-4.445,-7.7863,0.29313937,0.22,-9.047110080718994,-6.5254902839660645,-9.672416,-5.9001846,3.3412999999999995,False
esol-0956,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,O=C1NC(=O)C2C3C(C(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,-3.931,-6.4127464,0.2290675,0.1754386,-7.673556327819824,-5.151936531066895,-7.886611,-4.938882,2.4817463999999996,False
esol-0999,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,O=c1oc2ccccc2cc1C1CCCc2ccccc21,-2.84,-5.0421205,0.21288528,0.26190478,-6.3029303550720215,-3.781310558319092,-6.4118657,-3.6723752,2.2021205000000004,False
esol-0236,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-5.613,-3.7211053,0.069198884,0.46753246,-4.981915235519409,-2.4602954387664795,-4.6862345,-2.7559762,1.8918947000000004,False
esol-0796,Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,c1ccc(-c2ccccc2)cc1,-7.66,-9.317742,0.21498488,0.47619048,-10.57855224609375,-8.05693244934082,-10.700996,-7.934488,1.6577420000000007,False