diff options
Diffstat (limited to 'tables/pa-table.csv')
| -rw-r--r-- | tables/pa-table.csv | 820 |
1 files changed, 410 insertions, 410 deletions
diff --git a/tables/pa-table.csv b/tables/pa-table.csv index 67d2e66..b056bc6 100644 --- a/tables/pa-table.csv +++ b/tables/pa-table.csv @@ -1,603 +1,603 @@ ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Macrocyclic-diester,Monoester,Diester,CID,SMILES,Canonical SMILES,Measured,lazar-MP2D,lazar-MP2D-high-confidence,lazar-CDK,lazar-CDK-high-confidence,0,F,R-DL,R-RF,R-SVM,TF-LR-sgd,TF-LR-scikit,TF-NN,TF-RF -1,1,0,0,0,0,1,1,0,0,9415,"C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O",,0,T,0,F,1,1,0,1,1,1,1 -2,1,0,0,0,0,1,1,0,0,5281743,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C","C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1 -3,1,0,0,0,0,1,0,1,0,73614,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O","O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O",,0,T,1,F,1,0,0,0,1,0,0 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