physchem feature class

1 files changed, 16 insertions, 0 deletions

diff --git a/test/feature.rb b/test/feature.rb
index 69204ab..9a8a056 100644
--- a/test/feature.rb
+++ b/test/feature.rb
@@ -55,4 +55,20 @@ class FeatureTest < MiniTest::Test
     assert original.smarts, "CN"
   end
 
+  def test_physchem_description
+    assert_equal 355, PhysChem.descriptors.size
+    assert_equal 330, PhysChem.unique_descriptors.size
+  end
+
+  def test_physchem
+    assert_equal 355, PhysChem.descriptors.size
+    c = Compound.from_smiles "CC(=O)CC(C)C"
+    logP = PhysChem.find_or_create_by :name => "Openbabel.logP"
+    assert_equal 1.6215, logP.calculate(c)
+    jlogP = PhysChem.find_or_create_by :name => "Joelib.LogP"
+    assert_equal 3.5951, jlogP.calculate(c)
+    alogP = PhysChem.find_or_create_by :name => "Cdk.ALOGP.ALogP"
+    assert_equal 0.35380000000000034, alogP.calculate(c)
+  end
+
 end