diff options
author | gebele <gebele@in-silico.ch> | 2017-01-19 12:41:55 +0000 |
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committer | gebele <gebele@in-silico.ch> | 2017-01-19 12:41:55 +0000 |
commit | 3e7d98147ef55e4e6e55a518a05c6eecee6f769b (patch) | |
tree | e851c4a35c708b909c74057eaf4ee86e7e7be997 | |
parent | 6c47d368ce22dfe7053b0f48dff7bcb58a45d9e9 (diff) |
fixed feature test and unique_descriptors
-rw-r--r-- | lib/unique_descriptors.rb | 2 | ||||
-rw-r--r-- | test/feature.rb | 10 |
2 files changed, 6 insertions, 6 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 8341a67..1b19d6a 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -48,7 +48,7 @@ UNIQUEDESCRIPTORS = [ #"Cdk.HBondAcceptorCount", #Descriptor that calculates the number of hydrogen bond acceptors. #"Cdk.HBondDonorCount", #Descriptor that calculates the number of hydrogen bond donors. "Cdk.HybridizationRatio", #Characterizes molecular complexity in terms of carbon hybridization states. - "Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential. + #"Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential. "Cdk.KappaShapeIndices", #Descriptor that calculates Kier and Hall kappa molecular shape indices. "Cdk.KierHallSmarts", #Counts the number of occurrences of the E-state fragments "Cdk.LargestChain", #Returns the number of atoms in the largest chain 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 |