diff options
Diffstat (limited to 'test/descriptor.rb')
| -rw-r--r-- | test/descriptor.rb | 3 |
1 files changed, 0 insertions, 3 deletions
diff --git a/test/descriptor.rb b/test/descriptor.rb index 911f5c3..e5d8ff9 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -26,7 +26,6 @@ class DescriptorTest < MiniTest::Test def test_compound_openbabel_single c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" - PhysChem.openbabel_descriptors # required for descriptor initialisation, TODO: move into libs feature = PhysChem.find_or_create_by(:name => "Openbabel.logP") result = c.calculate_properties([feature]) assert_equal 1.12518, result.first.round(5) @@ -34,7 +33,6 @@ class DescriptorTest < MiniTest::Test end def test_compound_cdk_single - PhysChem.cdk_descriptors # required for descriptor initialisation, TODO: move into libs c = OpenTox::Compound.from_smiles "c1ccccc1" feature = PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom") result = c.calculate_properties([feature]) @@ -50,7 +48,6 @@ class DescriptorTest < MiniTest::Test end def test_compound_joelib_single - PhysChem.joelib_descriptors # required for descriptor initialisation, TODO: move into libs c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = c.calculate_properties [PhysChem.find_or_create_by(:name => "Joelib.LogP")] assert_equal 2.65908, result.first |