diff options
| author | gebele <gebele@in-silico.ch> | 2015-10-22 11:35:32 +0000 |
|---|---|---|
| committer | gebele <gebele@in-silico.ch> | 2015-10-22 11:35:32 +0000 |
| commit | 84e73eb2bf4f014f2f59d30c6b81cb0749d2faf4 (patch) | |
| tree | 5e783090088526f19f70ace34b377d017611b860 /test/data | |
| parent | 511b3033b7359a8bf23cac42852003e94044cd47 (diff) | |
added files and test for create dataset from file (smiles/inchi) without features, used for batch prediction
Diffstat (limited to 'test/data')
| -rw-r--r-- | test/data/batch_prediction_inchi_small.csv | 4 | ||||
| -rw-r--r-- | test/data/batch_prediction_smiles_small.csv | 4 |
2 files changed, 8 insertions, 0 deletions
diff --git a/test/data/batch_prediction_inchi_small.csv b/test/data/batch_prediction_inchi_small.csv new file mode 100644 index 0000000..e181bd1 --- /dev/null +++ b/test/data/batch_prediction_inchi_small.csv @@ -0,0 +1,4 @@ +INCHI +"InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2" +"InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3" +"InChI=1/C2H4O/c1-2-3/h2H,1H3" diff --git a/test/data/batch_prediction_smiles_small.csv b/test/data/batch_prediction_smiles_small.csv new file mode 100644 index 0000000..9d56182 --- /dev/null +++ b/test/data/batch_prediction_smiles_small.csv @@ -0,0 +1,4 @@ +SMILES +CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1 +OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO +C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3 |