diff options
| author | Christoph Helma <helma@in-silico.ch> | 2020-10-16 17:55:51 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2020-10-16 17:55:51 +0200 |
| commit | e3a32112611f263104c767fae8c6e1f2b95d505f (patch) | |
| tree | b7113127f03f7ac2edd047bb3c8fb6357b45ec7e | |
| parent | dd2dd2d88a5496bebd1906893e4594c9d3d3e9c7 (diff) | |
lazar pa predictions
| -rw-r--r-- | pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv | 603 | ||||
| -rw-r--r-- | pyrrolizidine-alkaloids/lazar/pa-padel-predictions.csv | 602 | ||||
| -rw-r--r-- | pyrrolizidine-alkaloids/lazar/pa-smiles.csv | 603 |
3 files changed, 1808 insertions, 0 deletions
diff --git a/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv b/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv new file mode 100644 index 0000000..a036b2f --- /dev/null +++ b/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv @@ -0,0 +1,603 @@ +ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors +1,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,1.0,0.0,1.0,2 +2,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7 +3,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.6641118430278771,0.33588815697212293,1.0,17 +4,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,0,0.8000000000000002,0.0,0.8,2 +5,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6 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