diff options
Diffstat (limited to 'data/misclassifications.csv')
| -rw-r--r-- | data/misclassifications.csv | 14 |
1 files changed, 14 insertions, 0 deletions
diff --git a/data/misclassifications.csv b/data/misclassifications.csv new file mode 100644 index 0000000..4cafe2e --- /dev/null +++ b/data/misclassifications.csv @@ -0,0 +1,14 @@ +SMILES, Distance +COP(=O)(SC)N, 1.510318263896624 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl, -1.191227368786729 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F, 1.1491311619548523 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C, 0.7250568748993005 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C, -0.6930798113619325 +COC(=O)Nc1nc2c([nH]1)cccc2, -0.6600670111810326 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl, -0.44454371631588274 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1, 0.4307180520892313 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C, 0.32135483241601526 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C, 0.2662258152914203 +CNC(=O)Oc1ccccc1OC(C)C, -0.26506740781461846 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C, 0.1869507543511102 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl, 0.017373135223720304 |