diff options
author | Christoph Helma <helma@in-silico.ch> | 2021-02-22 23:26:29 +0100 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2021-02-22 23:26:29 +0100 |
commit | ed83d4c5347ebf43b2de55782b290b66bada4561 (patch) | |
tree | ddf3ee1eb6d4f5d250835345798086b5204a23ee /pyrrolizidine-alkaloids/pa-predictions.csv | |
parent | 3af0c3d5c5b7f7d506a4582bbe3dca7d22bbefcc (diff) |
more script consolidations
Diffstat (limited to 'pyrrolizidine-alkaloids/pa-predictions.csv')
-rw-r--r-- | pyrrolizidine-alkaloids/pa-predictions.csv | 1206 |
1 files changed, 603 insertions, 603 deletions
diff --git a/pyrrolizidine-alkaloids/pa-predictions.csv b/pyrrolizidine-alkaloids/pa-predictions.csv index 898418f..fa036f9 100644 --- a/pyrrolizidine-alkaloids/pa-predictions.csv +++ b/pyrrolizidine-alkaloids/pa-predictions.csv @@ -1,603 +1,603 @@ -ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Macrocyclic-diester,Monoester,Diester,CID,SMILES,Canonical SMILES,Measured,lazar-all-MP2D,lazar-high-confidence-MP2D,lazar-all-CDK,lazar-high-confidence-CDK,LR-sgd-MP2D,LR-scikit-MP2D,NN-MP2D,RF-MP2D,SVM-MP2D,LR-sgd-CDK,LR-scikit-CDK,NN-CDK,RF-CDK,SVM-CDK -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",,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -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",,1,1,1,1,1,1,1,0,0,1,1,1,0,0 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