diff options
author | rautenberg <rautenberg@in-silico.ch> | 2012-03-13 15:45:11 +0100 |
---|---|---|
committer | rautenberg <rautenberg@in-silico.ch> | 2012-03-13 15:45:11 +0100 |
commit | ed3793243057f14fbe94a2eaed11cc07bcce0949 (patch) | |
tree | c31d0bdbd048ab7525c8a6911d470388dcffb761 /algorithm.rb | |
parent | 2ace4b04bb655328fc8cd512b9a45edd9999fbf8 (diff) | |
parent | c5eb2319eaedfb289d02efea43019008500e7511 (diff) |
Merge branch 'release/v3.1.0'v3.1.0
Diffstat (limited to 'algorithm.rb')
-rw-r--r-- | algorithm.rb | 52 |
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 |