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-rw-r--r--algorithm.rb52
1 files changed, 0 insertions, 52 deletions
diff --git a/algorithm.rb b/algorithm.rb
index 6cecfca..6c6ba73 100644
--- a/algorithm.rb
+++ b/algorithm.rb
@@ -24,58 +24,6 @@ class AlgorithmTest < Test::Unit::TestCase
end
end
- def test_p_sum_support
- params = {}
- params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
- params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
- params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
- params[:weights] = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
- params[:features] = (params[:compound_features_hits].keys + params[:training_compound_features_hits].keys).uniq
- 2.times{
- params[:mode] = "min"
- assert_in_delta OpenTox::Algorithm.p_sum_support(params), 12.8762796504849, 0.00001
- params[:mode] = "max"
- assert_in_delta OpenTox::Algorithm.p_sum_support(params), 18.8034091184372, 0.00001
- }
- end
-
- def test_tanimoto
- params = {}
- params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
- weights = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
- params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
- features_a = params[:compound_features_hits].keys
- params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
- features_b = params[:training_compound_features_hits].keys
- 2.times{
- params[:nr_hits] = false
- #test without weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001
-
- #test with weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.498056105472291, 0.000001
-
- #test with weights and nr_hits true
- params[:nr_hits] = true
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.472823526091916, 0.000001
- }
-
- params[:training_compound_features_hits] = {"c:c" => 2, "O:N" => 2}
- features_c = params[:training_compound_features_hits].keys
-
- 2.times{
- params[:nr_hits] = false
- #test without weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, nil, params), 0.666666666666667, 0.000001
-
- #test with weights
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.666545393630348, 0.000001
-
- #test with weights and nr_hits true
- params[:nr_hits] = true
- assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.235749338271022, 0.000001
- }
- end
=begin
def test_clustering
# Parameters