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authorgebele <gebele@in-silico.ch>2017-05-26 12:53:01 +0000
committergebele <gebele@in-silico.ch>2017-05-26 12:53:01 +0000
commit6ed197736516d98e200cc64d922f42eb3122589c (patch)
treed2c7de76b020be254cc82563d36e6711fd6f1867 /test/feature.rb
parent61a7d994d8f4fbcf25414beea96189bf885ad19d (diff)
parent9aa5203dd375225996c1efe4be1a4324ddc6cda7 (diff)
Merge branch 'development'
Diffstat (limited to 'test/feature.rb')
-rw-r--r--test/feature.rb10
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