diff options
author | gebele <gebele@in-silico.ch> | 2015-09-18 13:31:05 +0200 |
---|---|---|
committer | gebele <gebele@in-silico.ch> | 2015-09-18 13:31:05 +0200 |
commit | 9bf81bcafaf958c02a448d3ff3410220dd791d40 (patch) | |
tree | 8d6e43cd2fa6a8b3a098da4984b667e1d2a3e208 /test | |
parent | 33c2404882cbed78c1c5d9d0b60e0da4594a7fc5 (diff) |
introduced batch prediction file and test
Diffstat (limited to 'test')
-rw-r--r-- | test/data/batch_prediction.csv | 25 | ||||
-rw-r--r-- | test/dataset.rb | 13 |
2 files changed, 37 insertions, 1 deletions
diff --git a/test/data/batch_prediction.csv b/test/data/batch_prediction.csv new file mode 100644 index 0000000..c9c45e1 --- /dev/null +++ b/test/data/batch_prediction.csv @@ -0,0 +1,25 @@ +SMILES, batch +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 +C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3 +O=C1NC(=O)NC=C1 +O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O +O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 +CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br +C1CCCCC1C2CCCCC2 +C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2 +CCCCCCCCCCCCCO +O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC +CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC +CCCCCCCCCCCCCC=O +OCCCCCCCC\C=C/CCCCCCCC +CCCCCCC(=O)CCCCCC +N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4 +C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 +C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3 +IC1=CC=C(I)C=C1 +C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3 +C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2 +CCCCCCCCCCCC(=O)N +N1=C(CCN)C=CC=C1 diff --git a/test/dataset.rb b/test/dataset.rb index 26ff219..d30a898 100644 --- a/test/dataset.rb +++ b/test/dataset.rb @@ -11,7 +11,18 @@ class DatasetTest < MiniTest::Test assert_equal Dataset, datasets.first.class d1.delete end - +=begin + #TODO + def test_create_without_features_csv + d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction.csv") + assert_equal Dataset, d.class + refute_nil d.id + dataset = Dataset.find d.id + #p dataset.compounds + assert_equal 24, d.compounds.size.to_i + d.delete + end +=end def test_create_empty d = Dataset.new assert_equal Dataset, d.class |