diff options
Diffstat (limited to 'crossvalidations/cdk/tensorflow/pred.nn.v4.csv')
| -rw-r--r-- | crossvalidations/cdk/tensorflow/pred.nn.v4.csv | 8084 |
1 files changed, 8084 insertions, 0 deletions
diff --git a/crossvalidations/cdk/tensorflow/pred.nn.v4.csv b/crossvalidations/cdk/tensorflow/pred.nn.v4.csv new file mode 100644 index 0000000..68cd326 --- /dev/null +++ b/crossvalidations/cdk/tensorflow/pred.nn.v4.csv @@ -0,0 +1,8084 @@ +name,pred +C1CC=C2C(C1)CCc1c2cccc1,0.5205028653144836 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.6978646516799927 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,0.8977759480476379 +ClCCNCCCNc1c2ccccc2nc2c1cccc2,0.8589335680007935 +C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,0.12661495804786682 +COc1ccc(cc1)[Se]c1ccc(cc1)OC,0.6223307847976685 +CC(=C)C(Cl)C,0.32372817397117615 +Oc1ccc2c(c1)oc(=O)cc2C,0.16041789948940277 +NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,0.41672176122665405 +C1COCCS1,0.2541326880455017 +c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,0.9795795679092407 +C/N=N/O.[K+],0.6999489068984985 +COC(=O)c1ccccc1C(=O)OC,0.13335785269737244 +CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,0.7746294140815735 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