From 9e99495ecbff147218023c136bade9e56a502fed Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Thu, 13 Oct 2016 14:39:04 +0200
Subject: descriptor tests fixed

---
 test/descriptor.rb | 47 +++++++++++++++++++++--------------------------
 1 file changed, 21 insertions(+), 26 deletions(-)

(limited to 'test/descriptor.rb')

diff --git a/test/descriptor.rb b/test/descriptor.rb
index 2a5be60..911f5c3 100644
--- a/test/descriptor.rb
+++ b/test/descriptor.rb
@@ -27,57 +27,52 @@ 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
-    PhysChem.find_or_create_by(:name => "Openbabel.logP")
-    result = c.calculated_physchem [PhysChem.find_or_create_by(:name => "Openbabel.logP")]
-    assert_equal 1.12518, result.first.last.round(5)
+    feature = PhysChem.find_or_create_by(:name => "Openbabel.logP")
+    result = c.calculate_properties([feature])
+    assert_equal 1.12518, result.first.round(5)
+    assert_equal 1.12518, c.properties[feature.id.to_s].round(5)
   end
 
   def test_compound_cdk_single
     PhysChem.cdk_descriptors # required for descriptor initialisation, TODO: move into libs
     c = OpenTox::Compound.from_smiles "c1ccccc1"
-    result = c.calculated_physchem [PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")]
-    assert_equal 12, result.first.last
+    feature = PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")
+    result = c.calculate_properties([feature])
+    assert_equal 12, result.first
     c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
-    result = c.calculated_physchem [PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")]
-    assert_equal 17, result.first.last
+    feature = PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")
+    result = c.calculate_properties([feature])
+    assert_equal 17, result.first
     c_types = {"Cdk.CarbonTypes.C1SP1"=>1, "Cdk.CarbonTypes.C2SP1"=>0, "Cdk.CarbonTypes.C1SP2"=>0, "Cdk.CarbonTypes.C2SP2"=>1, "Cdk.CarbonTypes.C3SP2"=>0, "Cdk.CarbonTypes.C1SP3"=>2, "Cdk.CarbonTypes.C2SP3"=>1, "Cdk.CarbonTypes.C3SP3"=>1, "Cdk.CarbonTypes.C4SP3"=>0}
     physchem_features = c_types.collect{|t,nr| PhysChem.find_or_create_by(:name => t)}
-    result = c.calculated_physchem physchem_features
-    assert_equal [1, 0, 0, 1, 0, 2, 1, 1, 0], result.values
+    result = c.calculate_properties physchem_features
+    assert_equal [1, 0, 0, 1, 0, 2, 1, 1, 0], result
   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.calculated_physchem [PhysChem.find_or_create_by(:name => "Joelib.LogP")]
-    assert_equal 2.65908, result.first.last
+    result = c.calculate_properties [PhysChem.find_or_create_by(:name => "Joelib.LogP")]
+    assert_equal 2.65908, result.first
   end
 
   def test_compound_all
     c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
-    result = c.calculated_physchem PhysChem.descriptors
     amr = PhysChem.find_or_create_by(:name => "Cdk.ALOGP.AMR", :library => "Cdk")
     sbonds = PhysChem.find_by(:name => "Openbabel.sbonds")
-    assert_equal 30.8723, result[amr.id.to_s]
-    assert_equal 5, result[sbonds.id.to_s]
+    result = c.calculate_properties([amr,sbonds])
+    assert_equal 30.8723, result[0]
+    assert_equal 5, result[1]
   end
 
   def test_compound_descriptor_parameters
     PhysChem.descriptors
     c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
-    result = c.calculated_physchem [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)}
+    result = c.calculate_properties [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)}
     assert_equal 3, result.size
-    result.each do |fid,v|
-      feature = Feature.find(fid)
-      case feature.name
-      when "Openbabel.logP"
-        assert_equal 1.12518, v.round(5)
-      when "Cdk.AtomCount.nAtom"
-        assert_equal 17.0, v.round(5)
-      when "Joelib.LogP"
-        assert_equal 2.65908, v.round(5)
-      end
-    end
+    assert_equal 1.12518, result[0].round(5)
+    assert_equal 17.0, result[1].round(5)
+    assert_equal 2.65908, result[2].round(5)
   end
 
 end
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