From 1502c396ff69df5a66bf6c6070ca46d73edbb4cf Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 26 Sep 2013 20:05:46 +0200 Subject: added gui models --- .../DSSTox_Carcinogenic_Potency_DBS_Hamster.csv | 87 ++ ...nic_Potency_DBS_MultiCellCall_no_duplicates.csv | 1113 ++++++++++++++++++++ ...SSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv | 850 +++++++++++++++ ...enic_Potency_DBS_Mutagenicity_no_duplicates.csv | 829 +++++++++++++++ ...v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv | 581 ++++++++++ test/data/gui_models/lazar-models.rb | 175 +++ test/data/gui_models/lazar-physchem_FHM_OB.rb | 15 + 7 files changed, 3650 insertions(+) create mode 100644 test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv create mode 100644 test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv create mode 100644 test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv create mode 100644 test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv create mode 100644 test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv create mode 100644 test/data/gui_models/lazar-models.rb create mode 100644 test/data/gui_models/lazar-physchem_FHM_OB.rb diff --git a/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv new file mode 100644 index 0000000..5f4126a --- /dev/null +++ b/test/data/gui_models/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv @@ -0,0 +1,87 @@ +STRUCTURE_SMILES,DSSTox_Carcinogenic_Potency_DBS_ActivityOutcome_Hamster_(CPDBAS) +O=C(N(CC(C)=O)N=O)NCCCl,active +CN(C)N,active +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active +N(NC)C.[H]Cl.[H]Cl,active +N(CC(CO)O)(CC(C)=O)N=O,active +O=C(N(C)C)Cl,active +N(CC(CO)O)(CC(O)C)N=O,active +ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active +O=C(N(CC)N=O)NCCO,active +O=C(N(CC)N=O)NCC(=O)C,active 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a/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv b/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv new file mode 100644 index 0000000..e1e2138 --- /dev/null +++ b/test/data/gui_models/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv @@ -0,0 +1,581 @@ +STRUCTURE_SMILES,Fathead_Minnow_Acute_Toxicity_LC50-mmol_(EPA DSSTOX) +O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C,0.000000421 +O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,0.000012100 +O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,0.000013200 +C1=CC=C2C3=CC=CC=C3N(C2=C1)C=C,0.000016600 +CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,0.000018200 +C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,0.000040900 +CCOP(=S)(OCC)SCSC(C)(C)C,0.000046100 +CC[Sn](CC)(CC)CC,0.000046800 +OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,0.000051600 +CCCC[Sn](CCCC)(CCCC)CCCC,0.000130000 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mode 100644 index 0000000..f7ae340 --- /dev/null +++ b/test/data/gui_models/lazar-models.rb @@ -0,0 +1,175 @@ +require_relative "setup.rb" + +class LazarModelTest < MiniTest::Test + + MODELS = [] + # test hamster +=begin + MODELS << { + :titel => "hamster_carcinogenicity", + :file => File.join(DATA_DIR,"hamster_carcinogenicity.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 2, + :test_values => { + :feature_size => 54, + :first_feature => "[#6&A]-[#6&A]-[#6&A]=[#6&A]", + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"false",0.25281385281385277], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"false",0.3639589577089577] + } + } + + # Hamster + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Hamster", + :file => File.join(DATA_DIR,"gui_models","DSSTox_Carcinogenic_Potency_DBS_Hamster.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 2, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } +=end + # Mutagenicity + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Mutagenicity", + :file => File.join(DATA_DIR,"gui_models","DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 15, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } +=begin + # Mouse + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Mouse", + :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_Mouse.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 15, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } + + # Rat + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_Rat", + :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_Rat.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 12, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } + + + # MultiCellCall + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_MultiCellCall", + :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 11, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } + + + # SingleCellCall + MODELS << { + :titel => "DSSTox_Carcinogenic_Potency_DBS_v5d_SingleCellCall", + :file => File.join(DATA_DIR,"CPDBAS_v5d_cleaned","DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv"), + :type => "classification", + :feature_generation_uri => File.join($algorithm[:uri],"fminer","bbrc"), + :min_frequency => 15, + :test_values => { + :feature_size => 58, + :first_feature => '[#6&A]-[#6&A]-[#6&A]=[#6&A]', + :prediction1 => [OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H").uri,"inactive",0.23658008658008656], + :prediction2 => [OpenTox::Compound.from_smiles("c1ccccc1NN").uri,"inactive",0.34980297480297484] + } + } +=end + + + + def test_lazar_models + MODELS.each do |model| + dataset = OpenTox::Dataset.new + dataset.upload model[:file] + assert_equal dataset.uri.uri?, true +# puts model[:file] +# puts dataset.uri +# puts + model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => model[:feature_generation_uri], :min_frequency => model[:min_frequency] +=begin + assert_equal model_uri.uri?, true +# puts "model_uri for '#{model[:titel]}': #{model_uri}" + this_model = OpenTox::Model::Lazar.new model_uri + assert_equal this_model.uri.uri?, true + feature_dataset_uri = this_model[RDF::OT.featureDataset] + feature_dataset = OpenTox::Dataset.new feature_dataset_uri + assert_equal dataset.compounds.size, feature_dataset.compounds.size + assert_equal model[:test_values][:feature_size], feature_dataset.features.size +# puts feature_dataset.features.size + assert_equal model[:test_values][:first_feature], OpenTox::Feature.new(feature_dataset.features.first.uri).title +# puts OpenTox::Feature.new(feature_dataset.features.first.uri).title + + [ { + :compound => model[:test_values][:prediction1][0], + :prediction => model[:test_values][:prediction1][1], + :confidence => model[:test_values][:prediction1][2] + },{ + :compound => model[:test_values][:prediction2][0], + :prediction => model[:test_values][:prediction2][1], + :confidence => model[:test_values][:prediction2][2] + } ].each do |example| + prediction_uri = this_model.predict :compound_uri => example[:compound] +# puts prediction_uri + prediction_dataset = OpenTox::Dataset.new prediction_uri + assert_equal prediction_dataset.uri.uri?, true + prediction = prediction_dataset.predictions.select{|p| p[:compound].uri == example[:compound]}.first + assert_equal example[:prediction], prediction[:value] +# puts prediction[:value] + assert_equal example[:confidence], prediction[:confidence] +# puts prediction[:confidence] +# puts prediction_dataset.uri + prediction_dataset.delete + end + + # make a dataset prediction + compound_dataset = OpenTox::Dataset.new + compound_dataset.upload File.join(DATA_DIR,"EPAFHM.mini.csv") + assert_equal compound_dataset.uri.uri?, true + prediction_uri = this_model.predict :dataset_uri => dataset.uri + prediction = OpenTox::Dataset.new prediction_uri + assert_equal prediction.uri.uri?, true +# puts prediction.uri + + # cleanup + [dataset,this_model,feature_dataset,compound_dataset].each{|o| o.delete} +=end + end + end +end diff --git a/test/data/gui_models/lazar-physchem_FHM_OB.rb b/test/data/gui_models/lazar-physchem_FHM_OB.rb new file mode 100644 index 0000000..ee3dc53 --- /dev/null +++ b/test/data/gui_models/lazar-physchem_FHM_OB.rb @@ -0,0 +1,15 @@ +require_relative "setup.rb" + +class LazarPhyschemDescriptorTest < MiniTest::Test + + def test_lazar_pc_descriptors + dataset = OpenTox::Dataset.new + dataset.upload File.join(DATA_DIR, "gui_models", "EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50-mmol.csv") + puts dataset.uri + +#OB + model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => File.join($algorithm[:uri],"descriptor","physchem"), :descriptors => ["Openbabel.HBA1", "Openbabel.HBA2", "Openbabel.HBD", "Openbabel.L5", "Openbabel.MP", "Openbabel.MR", "Openbabel.MW", "Openbabel.TPSA", "Openbabel.abonds", "Openbabel.atoms", "Openbabel.bonds", "Openbabel.dbonds", "Openbabel.logP", "Openbabel.nF", "Openbabel.sbonds", "Openbabel.tbonds" ] + + puts model_uri + end +end -- cgit v1.2.3