summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorgebele <gebele@in-silico.ch>2017-01-19 12:41:55 +0000
committergebele <gebele@in-silico.ch>2017-01-19 12:41:55 +0000
commit3e7d98147ef55e4e6e55a518a05c6eecee6f769b (patch)
treee851c4a35c708b909c74057eaf4ee86e7e7be997
parent6c47d368ce22dfe7053b0f48dff7bcb58a45d9e9 (diff)
fixed feature test and unique_descriptors
-rw-r--r--lib/unique_descriptors.rb2
-rw-r--r--test/feature.rb10
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