From 160e75e696452ac61e651664ac56d16ce1c9c4b6 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Thu, 13 Oct 2016 19:17:03 +0200
Subject: model tests separated and cleaned

---
 test/regression.rb | 86 ------------------------------------------------------
 1 file changed, 86 deletions(-)
 delete mode 100644 test/regression.rb

(limited to 'test/regression.rb')

diff --git a/test/regression.rb b/test/regression.rb
deleted file mode 100644
index cdbac4b..0000000
--- a/test/regression.rb
+++ /dev/null
@@ -1,86 +0,0 @@
-require_relative "setup.rb"
-
-class LazarRegressionTest < MiniTest::Test
-
-  def test_weighted_average
-    training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
-    algorithms = {
-      :similarity => {
-        :min => 0
-      },
-      :prediction => {
-        :method => "Algorithm::Regression.weighted_average",
-      },
-    }
-    model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
-    compound = Compound.from_smiles "CC(C)(C)CN"
-    prediction = model.predict compound
-    assert_equal -0.86, prediction[:value].round(2)
-    assert_equal 88, prediction[:neighbors].size
-  end
-
-  def test_mpd_fingerprints
-    training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
-    algorithms = {
-      :descriptors => [ "MP2D" ]
-    }
-    model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
-    compound = Compound.from_smiles "CCCSCCSCC"
-    prediction = model.predict compound
-    assert_equal 3, prediction[:neighbors].size
-    assert_equal 1.37, prediction[:value].round(2)
-  end
-
-  def test_local_fingerprint_regression
-    training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
-    model = Model::Lazar.create training_dataset: training_dataset
-    compound = Compound.from_smiles "NC(=O)OCCC"
-    prediction = model.predict compound
-    refute_nil prediction[:value]
-    refute_nil prediction[:prediction_interval]
-    refute_empty prediction[:neighbors]
-  end
-
-  def test_local_physchem_regression
-    training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
-    algorithms = {
-      :descriptors => [PhysChem::OPENBABEL],
-      :similarity => {
-        :method => "Algorithm::Similarity.weighted_cosine",
-        :min => 0.5
-      },
-    }
-    model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
-    p model
-    compound = Compound.from_smiles "NC(=O)OCCC"
-    prediction = model.predict compound
-    refute_nil prediction[:value]
-  end
-
-  def test_local_physchem_regression_with_feature_selection
-    training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
-    algorithms = {
-      :descriptors => {
-        :method => "calculated_properties",
-        :types => ["OPENBABEL"]
-      },
-      :similarity => {
-        :method => "Algorithm::Similarity.weighted_cosine",
-        :min => 0.5
-      },
-      :feature_selection => {
-        :method => "Algorithm::FeatureSelection.correlation_filter",
-      },
-    }
-    model = Model::Lazar.create(training_dataset.features.first, training_dataset, algorithms)
-    p model
-    compound = Compound.from_smiles "NC(=O)OCCC"
-    prediction = model.predict compound
-    refute_nil prediction[:value]
-  end
-
-  def test_local_physchem_classification
-    skip
-  end
-
-end
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