Test: expand and fix tests

3 files changed, 156 insertions, 21 deletions

diff --git a/test/compound.rb b/test/compound.rb
index 01cd9b5..eb12898 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -1,12 +1,12 @@
 require_relative "setup.rb"
 
 $compound_uri = "https://mr-test.in-silico.ch/compound"
-$compound = ["1S/C6H6/c1-2-4-6-5-3-1/h1-6H"]
+$compound = ["InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"]
 
 class CompoundTest < MiniTest::Test
 
   def test_00_get_inchi
-    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "chemical/x-inchi"}
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => 'chemical/x-inchi'}
     assert_equal res.code, 200
     assert_equal res, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
   end
@@ -38,9 +38,10 @@ class CompoundTest < MiniTest::Test
   def test_05_get_json
     res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "application/json"}
     assert_equal res.code, 200
-    assert res.include?("{\"_id\":{\"$oid\":")
     js = JSON.parse res
     assert_equal js["chemblid"], "CHEMBL581676"
+    assert_equal js["names"].first, "BENZENE"
+    assert_equal js["names"][6], "71-43-2"
   end
 
   def test_06_get_names
diff --git a/test/data/test_03_post_descriptor_file.result b/test/data/test_03_post_descriptor_file.result
new file mode 100644
index 0000000..13dff4f
--- /dev/null
+++ b/test/data/test_03_post_descriptor_file.result
@@ -0,0 +1,152 @@
+[
+  {
+    "SMILES": "CC=O",
+    "Openbabel.logP": "0.2052",
+    "Cdk.AtomCount.nAtom": "7.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "1.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "1.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "0.7679"
+  },
+  {
+    "SMILES": "CC(=O)Nc1ccc2c(c1)Cc1c2cccc1",
+    "Openbabel.logP": "3.2892",
+    "Cdk.AtomCount.nAtom": "30.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "1.0",
+    "Cdk.CarbonTypes.C2SP2": "8.0",
+    "Cdk.CarbonTypes.C3SP2": "4.0",
+    "Cdk.CarbonTypes.C1SP3": "1.0",
+    "Cdk.CarbonTypes.C2SP3": "1.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "5.3165"
+  },
+  {
+    "SMILES": "NC(=O)/C(=C\\c1ccc(o1)[N+](=O)[O-])/c1ccco1",
+    "Openbabel.logP": "3.0302",
+    "Cdk.AtomCount.nAtom": "26.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "3.0",
+    "Cdk.CarbonTypes.C2SP2": "7.0",
+    "Cdk.CarbonTypes.C3SP2": "1.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "3.6734"
+  },
+  {
+    "SMILES": "Nc1n[nH]cn1",
+    "Openbabel.logP": "-0.0319",
+    "Cdk.AtomCount.nAtom": "10.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "0.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "0.7337"
+  },
+  {
+    "SMILES": "[O-][Br](=O)=O.[K+]",
+    "Openbabel.logP": "0.4892",
+    "Cdk.AtomCount.nAtom": "2.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "0.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "-5.9945"
+  },
+  {
+    "SMILES": "[Cl-].[Cl-].[Cd+2]",
+    "Openbabel.logP": "-5.9945",
+    "Cdk.AtomCount.nAtom": "3.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "0.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "-0.2597"
+  },
+  {
+    "SMILES": "[O-]S(=O)(=O)[O-].[Cd+2]",
+    "Openbabel.logP": "-0.2597",
+    "Cdk.AtomCount.nAtom": "6.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "0.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "5.0725"
+  },
+  {
+    "SMILES": "OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C",
+    "Openbabel.logP": "3.7401",
+    "Cdk.AtomCount.nAtom": "35.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "3.0",
+    "Cdk.CarbonTypes.C2SP2": "5.0",
+    "Cdk.CarbonTypes.C3SP2": "2.0",
+    "Cdk.CarbonTypes.C1SP3": "3.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "2.2807"
+  },
+  {
+    "SMILES": "COCCl",
+    "Openbabel.logP": "0.8291",
+    "Cdk.AtomCount.nAtom": "9.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "0.0",
+    "Cdk.CarbonTypes.C2SP2": "0.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": "2.5399"
+  },
+  {
+    "SMILES": "C=CC(=C)Cl",
+    "Openbabel.logP": "1.9249",
+    "Cdk.AtomCount.nAtom": "10.0",
+    "Cdk.CarbonTypes.C1SP1": "0.0",
+    "Cdk.CarbonTypes.C2SP1": "0.0",
+    "Cdk.CarbonTypes.C1SP2": "2.0",
+    "Cdk.CarbonTypes.C2SP2": "2.0",
+    "Cdk.CarbonTypes.C3SP2": "0.0",
+    "Cdk.CarbonTypes.C1SP3": "0.0",
+    "Cdk.CarbonTypes.C2SP3": "0.0",
+    "Cdk.CarbonTypes.C3SP3": "0.0",
+    "Cdk.CarbonTypes.C4SP3": "0.0",
+    "Joelib.LogP": null
+  }
+]
diff --git a/test/model.rb b/test/model.rb
index 3b83bed..c629c67 100644
--- a/test/model.rb
+++ b/test/model.rb
@@ -14,22 +14,4 @@ class ModelTest < MiniTest::Test
     end
   end
 
-  # create a model
-  def test_02_create
-    file = "../../lazar/test/data/hamster_carcinogenicity.csv"
-    res = OpenTox::RestClientWrapper.post $model_uri, {:file => File.open(file)}, {:content_type => "text/csv"}
-    assert_equal res.code, 200
-    @@model = res
-  end
-
-  def test_90_delete
-    res = OpenTox::RestClientWrapper.delete @@model
-    assert_equal res.code, 200
-    assert_raises OpenTox::NotFoundError do
-      res = OpenTox::RestClientWrapper.get @@model, {}, {:accept => "application/json"}
-    end
-
-  end
-
-
 end