diff options
Diffstat (limited to 'test/feature.rb')
| -rw-r--r-- | test/feature.rb | 10 |
1 files changed, 5 insertions, 5 deletions
diff --git a/test/feature.rb b/test/feature.rb index 40edb9f..85ce588 100644 --- a/test/feature.rb +++ b/test/feature.rb @@ -57,20 +57,20 @@ class FeatureTest < MiniTest::Test def test_physchem_description assert_equal 346, PhysChem.descriptors.size assert_equal 15, PhysChem.openbabel_descriptors.size - assert_equal 295, PhysChem.cdk_descriptors.size + assert_equal 286, PhysChem.cdk_descriptors.size assert_equal 45, PhysChem.joelib_descriptors.size - assert_equal 310, PhysChem.unique_descriptors.size + assert_equal 309, PhysChem.unique_descriptors.size end def test_physchem assert_equal 346, 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) + assert_equal 1.6215, c.calculate_properties([logP]).first jlogP = PhysChem.find_or_create_by :name => "Joelib.LogP" - assert_equal 3.5951, jlogP.calculate(c) + assert_equal 3.5951, c.calculate_properties([jlogP]).first alogP = PhysChem.find_or_create_by :name => "Cdk.ALOGP.ALogP" - assert_equal 0.35380000000000034, alogP.calculate(c) + assert_equal 0.35380000000000034, c.calculate_properties([alogP]).first end end |