From 8d325866dd7cacdd04bd2306a9144a5e7300c7c8 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 13 Oct 2016 10:11:09 +0200 Subject: molecular_weight fixed --- test/compound.rb | 93 +++----------------------------------------------------- 1 file changed, 5 insertions(+), 88 deletions(-) (limited to 'test/compound.rb') diff --git a/test/compound.rb b/test/compound.rb index c78acb1..76471ac 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -2,19 +2,16 @@ require_relative "setup.rb" class CompoundTest < MiniTest::Test - def test_0_compound_from_smiles + def test_compound_from_smiles c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 end - def test_1_compound_from_smiles + def test_compound_from_smiles c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi assert_equal "CC(C#N)CC(=O)C", c.smiles - end - - def test_2_compound_from_smiles c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F" assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.inchi assert_equal "F[B-](F)(F)F.N#[N+]c1ccccc1", c.smiles @@ -79,22 +76,6 @@ print c.sdf assert_equal 9, c.fingerprint("FP4").size end - def test_neighbors - d = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv") - d.compounds.each do |c| - refute_nil c.fingerprint("MP2D") - end - c = d.compounds[371] - n = c.neighbors( - descriptors: {:method => "fingerprint", :type => "FP4"}, - similarity: {:method => "Algorithm::Similarity.tanimoto", :min => 0.7}, - dataset_id: d.id, - prediction_feature_id: d.features.first.id - ) - - assert n.size >= 8, "Neighbors size (#{n.size}) should be larger than 7" - end - def test_openbabel_segfault inchi = "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1" @@ -113,30 +94,6 @@ print c.sdf end end - def test_fingerprint_neighbors - types = ["FP2", "FP3", "FP4", "MACCS"] - min_sim = 0.7 - training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv") - [ - "CC(=O)CC(C)C#N", - "CC(=O)CC(C)C", - "C(=O)CC(C)C#N", - ].each do |smi| - c = OpenTox::Compound.from_smiles smi - types.each do |type| - neighbors = c.fingerprint_neighbors( - descriptors: {:method => "fingerprint",:type => type}, - dataset_id: training_dataset.id, - similarity: {:method => "Algorithm::Similarity.tanimoto", :min => min_sim}, - prediction_feature_id: training_dataset.features.first.id - ) - unless type == "FP2" and smi == "CC(=O)CC(C)C#N" or smi == "C(=O)CC(C)C#N" and (type == "FP2" or type == "MACCS") - refute_empty neighbors - end - end - end - end - def test_mna c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F" assert_equal 18, c.fingerprint("MNA").size @@ -149,47 +106,6 @@ print c.sdf assert 7, c.fingerprint("MP2D").uniq.size end - def test_fingerprint_count_neighbors - skip - types = ["MP2D", "MNA"] - min_sim = 0.0 - training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv") - [ - "CC(=O)CC(C)C#N", - "CC(=O)CC(C)C", - "C(=O)CC(C)C#N", - ].each do |smi| - c = OpenTox::Compound.from_smiles smi - types.each do |type| - neighbors = c.fingerprint_count_neighbors({:type => type, :dataset_id => training_dataset.id, :min_sim => min_sim, :prediction_feature_id => training_dataset.features.first.id}) - if type == "FP4" - fp4_neighbors = c.neighbors - neighbors.each do |n| - assert_includes fp4_neighbors, n - end - end - end - end - end - - def test_fingerprint_db_neighbors - skip - training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv") - [ - "CC(=O)CC(C)C#N", - "CC(=O)CC(C)C", - "C(=O)CC(C)C#N", - ].each do |smi| - c = OpenTox::Compound.from_smiles smi - neighbors = c.db_neighbors(:dataset_id => training_dataset.id, :min_sim => 0.2) - neighbors2 = c.fingerprint_neighbors({:type => "MP2D", :dataset_id => training_dataset.id, :min_sim => 0.2, :prediction_feature_id => training_dataset.features.first.id}) - #p neighbors - #p neighbors2 - #p neighbors2 - neighbors - assert_equal neighbors, neighbors2 - end - end - def test_molecular_weight c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C" assert_equal 100.15888, c.molecular_weight @@ -208,8 +124,9 @@ print c.sdf def test_physchem c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C" - assert_equal PhysChem::OBDESCRIPTORS.size, c.calculated_physchem.size - assert_equal PhysChem::OBDESCRIPTORS.size, c.calculated_physchem(PhysChem.openbabel_descriptors).size + p c.calculated_properties + assert_equal PhysChem::OPENBABEL.size, c.calculated_properties.size + assert_equal PhysChem::OPENBABEL.size, c.calculated_properties(PhysChem.openbabel_descriptors).size assert_equal PhysChem::unique_descriptors.size, c.calculated_physchem(PhysChem.unique_descriptors).size end end -- cgit v1.2.3