diff options
Diffstat (limited to 'pyrrolizidine-alkaloids/pa-predictions.csv')
| -rw-r--r-- | pyrrolizidine-alkaloids/pa-predictions.csv | 984 |
1 files changed, 492 insertions, 492 deletions
diff --git a/pyrrolizidine-alkaloids/pa-predictions.csv b/pyrrolizidine-alkaloids/pa-predictions.csv index fa036f9..81c46e8 100644 --- a/pyrrolizidine-alkaloids/pa-predictions.csv +++ b/pyrrolizidine-alkaloids/pa-predictions.csv @@ -1,603 +1,603 @@ Canonical SMILES,mp2d-lazar-all,mp2d-lazar-high-confidence,mp2d-rf,mp2d-lr,mp2d-lr2,mp2d-nn,mp2d-svm,cdk-lazar-all,cdk-lazar-high-confidence,cdk-rf,cdk-lr,cdk-lr2,cdk-nn,cdk-svm -O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0,0,0,0,0,0,0,0,0,0,0,0,0,0 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0,0,0,0,0,0,0,1,1,0,0,0,0,0 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,1,0,1,1,1,0,1,1,0,1,1,1,0 O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],0,NA,0,0,0,0,0,0,NA,0,0,0,0,0 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