diff options
author | Christoph Helma <helma@in-silico.ch> | 2020-09-25 21:29:17 +0200 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2020-09-25 21:29:17 +0200 |
commit | 70a221983448a818535239704fdd4771c151957d (patch) | |
tree | 480fd3f16ea84943a348ed2342701f798c783b93 /pyrrolizidine-alkaloids | |
parent | 5dbcec8d20b5f1fe3179877ea28cdb72d1e2ba38 (diff) |
new tensorflow predictions, nix configuration, t-sne figure
Diffstat (limited to 'pyrrolizidine-alkaloids')
-rw-r--r-- | pyrrolizidine-alkaloids/PA-smiles.csv | 557 |
1 files changed, 557 insertions, 0 deletions
diff --git a/pyrrolizidine-alkaloids/PA-smiles.csv b/pyrrolizidine-alkaloids/PA-smiles.csv new file mode 100644 index 0000000..a45d142 --- /dev/null +++ b/pyrrolizidine-alkaloids/PA-smiles.csv @@ -0,0 +1,557 @@ +ID,SMILES +1,C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O +2,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C +4,CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O +5,C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O +6,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C +9,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O +10,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C +11,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C +12,C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C +14,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O 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