added files and test for create dataset from file (smiles/inchi) without features, used for batch prediction

3 files changed, 18 insertions, 9 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
diff --git a/test/dataset.rb b/test/dataset.rb
index 47a6c25..4f1e885 100644
--- a/test/dataset.rb
+++ b/test/dataset.rb
@@ -12,15 +12,16 @@ class DatasetTest < MiniTest::Test
     d1.delete
   end
 
-  #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
+  def test_create_without_features_smiles_and_inchi
+    ["smiles", "inchi"].each do |type|
+      d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction_#{type}_small.csv")
+      assert_equal Dataset, d.class
+      refute_nil d.id
+      dataset = Dataset.find d.id
+      #p dataset.compounds
+      assert_equal 3, d.compounds.size.to_i
+      d.delete
+    end
   end
 
   def test_create_empty