test/feature.rb in lazar-1.1.3 vs test/feature.rb in lazar-1.2.0
- old
+ new
@@ -53,18 +53,18 @@
original = Feature.where(:smarts => 'CN').first
assert original.smarts, "CN"
end
def test_physchem_description
- assert_equal 346, PhysChem.descriptors.size
- assert_equal 15, PhysChem.openbabel_descriptors.size
+ assert_equal 347, PhysChem.descriptors.size
+ assert_equal 16, PhysChem.openbabel_descriptors.size
assert_equal 286, PhysChem.cdk_descriptors.size
assert_equal 45, PhysChem.joelib_descriptors.size
assert_equal 309, PhysChem.unique_descriptors.size
end
def test_physchem
- assert_equal 346, PhysChem.descriptors.size
+ assert_equal 347, 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, c.calculate_properties([logP]).first
jlogP = PhysChem.find_or_create_by :name => "Joelib.LogP"
assert_equal 3.5951, c.calculate_properties([jlogP]).first