diff options
Diffstat (limited to 'regression/MOU_lazar_predictions.csv')
| -rw-r--r-- | regression/MOU_lazar_predictions.csv | 30 |
1 files changed, 0 insertions, 30 deletions
diff --git a/regression/MOU_lazar_predictions.csv b/regression/MOU_lazar_predictions.csv deleted file mode 100644 index 8460271..0000000 --- a/regression/MOU_lazar_predictions.csv +++ /dev/null @@ -1,30 +0,0 @@ -SMILES,actual (pTD50),predicted (pTD50) -N=c1[nH]c2[nH]c3ccccc3c2cc1C,3.949,3.929 -ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,4.656,4.652 -Cc1ccccc1N,2.106,2.824 -Cc1ccc(N)cc1,3.108,2.813 -CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,5.249,4.855 -ClC(=C(Cl)Cl)Cl,3.021,3.357 -ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,5.489,5.645 -ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.643,4.972 -OCC1=CC2C3C(O)(C(O)C(C)C2(O)C2C=C(C)C(=O)C2(O)C1)C3(C)C,5.217,4.465 -c1ccc2c(c1)[nH]c1ccccc21,3.008,4.049 -CCCCN(N)C=O,3.78,3.901 -O=C1CCCN1C,1.684,3.05 -CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O,4.577,3.561 -OCCBr,3.215,3.105 -Nc1ccc(cc1)Cc1ccc(N)cc1,3.787,3.575 -OC1=NC2CCC3C4CCC(C(=NC(C)(C)C)O)C4(C)CCC3C2(C)C=C1,3.058,4.329 -O=N(=O)c1ccc(C)c(c1)N(=O)=O,3.792,3.482 -CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C,3.63,3.396 -Clc1cc(Cl)c(N)c(Cl)c1,2.88,2.812 -ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1,6.359,4.416 -CCOc1ccc(cc1)NC(=O)CC(C)O,1.606,3.365 -OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C1O)c1ccccc1,4.385,4.037 -CN(C)N=C(O)CCC(=O)O,2.192,3.633 -COC(=O)C1=CCCN(C)C1,3.594,4.527 -CCOc1ccc(N=C(C)O)cc1N,1.972,3.133 -CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2.941,3.72 -c1cc(OCC2OC2)cc(c1)OCC1OC1,3.961,2.972 -Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,2.528,3.849 -BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr,3.736,3.724 |