Added molecular weight to compound and mg conversions

Added tests

1 files changed, 14 insertions, 0 deletions

diff --git a/test/compound.rb b/test/compound.rb
index 22c152b..3857a85 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -174,4 +174,18 @@ print c.sdf
       p neighbors
     end
   end
+
+  def test_molecular_weight
+    c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C"
+    assert_equal 100.15888, c.molecular_weight
+  end
+
+  def test_mg_conversions
+    c = OpenTox::Compound.from_smiles "O"
+    mw = c.molecular_weight
+    assert_equal 18.01528, mw
+    assert_equal 0.8105107141417474, c.logmmol_to_mg(4.34688225631145, mw)
+    assert_equal 9007.64, c.mmol_to_mg(500, mw)
+    assert_equal 2437.9999984148976, c.logmg_to_mg(3.387033701)
+  end
 end