From a5eb915f4c5d019ac94b7c96b51ed35d982d51b6 Mon Sep 17 00:00:00 2001 From: dv Date: Wed, 20 Jul 2011 14:13:48 +0200 Subject: Added tanimoto and p_sum_support tests --- algorithm.rb | 47 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 47 insertions(+) diff --git a/algorithm.rb b/algorithm.rb index 772979b..66a230b 100644 --- a/algorithm.rb +++ b/algorithm.rb @@ -24,5 +24,52 @@ 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_compound2] = "http://localhost/compound/InChI=1S/c1-2/h1H2" + params[:fingerprints] = {} + params[:fingerprints][params[:training_compound]] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2} + params[:fingerprints][params[:training_compound2]] = {"c:c" => 2, "O:N" => 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[:fingerprints][params[:training_compound2]].keys + params[:fingerprints][params[:training_compound]].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[: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_compound2] = "http://localhost/compound/InChI=1S/c1-2/h1H2" + params[:fingerprints] = {} + params[:fingerprints][params[:training_compound]] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2} + params[:fingerprints][params[:training_compound2]] = {"c:c" => 2, "O:N" => 2} + weights = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98} + features_a = params[:compound_features_hits].keys + features_b = params[:fingerprints][params[:training_compound]].keys + features_c = params[:fingerprints][params[:training_compound2]].keys + + 2.times{ + params[:nr_hits] = nil + #test without weights + assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001 + 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_b, weights, params), 0.498056105472291, 0.000001 + 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_b, weights, params), 0.472823526091916, 0.000001 + assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.470450908604158, 0.000001 + } + end end -- cgit v1.2.3