From 3f73837d5f7eaca5e58844c8151d8387d1fab016 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 23 Nov 2010 16:44:01 +0100 Subject: global setup/teardown, cucumber tests removed --- Rakefile | 23 +- algorithm.rb | 10 +- dataset.rb | 30 +- feature.rb | 2 +- features/compound.feature | 18 - features/data/hamster_carcinogenicity.csv | 85 - features/data/hamster_carcinogenicity.owl | 3591 ------ .../data/hamster_carcinogenicity_with_errors.csv | 87 - features/data/kazius.csv | 4069 ------- features/data/kazius.rdf | 12207 ------------------- features/dataset.feature | 11 - features/fminer.feature | 16 - features/lazar_single_prediction.feature | 19 - features/step_definitions/common_steps.rb | 66 - features/step_definitions/fminer_step.rb | 8 - features/step_definitions/lazar_steps.rb | 37 - features/step_definitions/task_steps.rb | 21 - features/support/env.rb | 5 - features/support/hooks.rb | 14 - features/task_complete.feature | 13 - features/task_create.feature | 12 - fminer.rb | 45 +- lazar.rb | 97 +- model.rb | 6 +- parser.rb | 4 +- task.rb | 3 +- 26 files changed, 92 insertions(+), 20407 deletions(-) delete mode 100644 features/compound.feature delete mode 100644 features/data/hamster_carcinogenicity.csv delete mode 100644 features/data/hamster_carcinogenicity.owl delete mode 100644 features/data/hamster_carcinogenicity_with_errors.csv delete mode 100644 features/data/kazius.csv delete mode 100644 features/data/kazius.rdf delete mode 100644 features/dataset.feature delete mode 100644 features/fminer.feature delete mode 100644 features/lazar_single_prediction.feature delete mode 100644 features/step_definitions/common_steps.rb delete mode 100644 features/step_definitions/fminer_step.rb delete mode 100644 features/step_definitions/lazar_steps.rb delete mode 100644 features/step_definitions/task_steps.rb delete mode 100644 features/support/env.rb delete mode 100644 features/support/hooks.rb delete mode 100644 features/task_complete.feature delete mode 100644 features/task_create.feature diff --git a/Rakefile b/Rakefile index 134c078..140af29 100644 --- a/Rakefile +++ b/Rakefile @@ -1,11 +1,22 @@ require 'rubygems' -require 'cucumber' -require 'cucumber/rake/task' -require 'tasks/opentox' +require 'opentox-ruby-api-wrapper' -task :default => :features +task ARGV[0] do + puts ARGV[0]+".rb" + require "./"+ARGV[0]+".rb" +end + +task :setup do + @@classification_training_dataset = OpenTox::Dataset.create_from_csv_file("data/hamster_carcinogenicity.csv") + @@regression_training_dataset = OpenTox::Dataset.create_from_csv_file("data/EPAFHM.csv") +end -Cucumber::Rake::Task.new(:features) do |t| - t.cucumber_opts = "features --format pretty" +task :teardown do + @@classification_training_dataset.delete + @@regression_training_dataset.delete end +[:all, :feature, :dataset, :fminer, :lazar].each do |t| + task :teardown => t + task t => :setup +end diff --git a/algorithm.rb b/algorithm.rb index a3eaa91..ec64768 100644 --- a/algorithm.rb +++ b/algorithm.rb @@ -7,9 +7,9 @@ class AlgorithmTest < Test::Unit::TestCase def setup @algorithms = [ - "http://localhost/algorithm/fminer/bbrc", - "http://localhost/algorithm/fminer/last", - "http://localhost/algorithm/lazar", + File.join(CONFIG[:services]["opentox-algorithm"],"fminer","bbrc"), + File.join(CONFIG[:services]["opentox-algorithm"],"fminer","last"), + File.join(CONFIG[:services]["opentox-algorithm"],"lazar") #"http://apps.ideaconsult.net:8080/ambit2/algorithm/J48", ] end @@ -17,15 +17,14 @@ class AlgorithmTest < Test::Unit::TestCase def teardown end -=begin def test_metadata @algorithms.each do |algorithm| puts algorithm validate_owl(algorithm) end end -=end +=begin def test_run_external { #"http://opentox.informatik.tu-muenchen.de:8080/OpenTox-dev/algorithm/J48" => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/10", :prediction_feature => "http://apps.ideaconsult.net:8080/ambit2/feature/21595"}, @@ -40,5 +39,6 @@ class AlgorithmTest < Test::Unit::TestCase puts dataset.to_yaml end end +=end end diff --git a/dataset.rb b/dataset.rb index 1d52b09..af15b59 100644 --- a/dataset.rb +++ b/dataset.rb @@ -11,7 +11,7 @@ class DatasetTest < Test::Unit::TestCase #@new_dataset.save @datasets = { #@new_dataset.uri => { - "http://localhost/dataset/1" => { + @@classification_training_dataset.uri => { :nr_compounds => 85, :nr_features => 1, :nr_dataset_features => 1, @@ -31,7 +31,6 @@ class DatasetTest < Test::Unit::TestCase end =begin -=end def test_save_external @dataset = OpenTox::Dataset.find "http://apps.ideaconsult.net:8080/ambit2/dataset/2698" @@ -42,13 +41,13 @@ class DatasetTest < Test::Unit::TestCase #@dataset.load_csv(File.open("data/hamster_carcinogenicity.csv").read) #@dataset.save end +=end def test_create dataset = OpenTox::Dataset.create dataset.save - puts dataset.uri assert_kind_of URI::HTTP, URI.parse(dataset.uri) - #dataset.delete + dataset.delete end def test_all @@ -57,56 +56,51 @@ class DatasetTest < Test::Unit::TestCase end def test_owl - validate_owl "http://localhost/dataset/1" + validate_owl @@classification_training_dataset.uri + validate_owl @@regression_training_dataset.uri # ambit datasets do ot validate #@datasets.keys.each {|d| validate_owl d } end def test_from_yaml - # TODO: fix uri @dataset = OpenTox::Dataset.new @dataset.load_yaml(File.open("data/hamster_carcinogenicity.yaml").read) hamster_carc? end def test_rest_csv - uri = OpenTox::RestClientWrapper.post('http://localhost/dataset',{:accept => "text/uri-list"}, {:file => File.new("data/hamster_carcinogenicity.csv")}).to_s.chomp + uri = OpenTox::RestClientWrapper.post(CONFIG[:services]["opentox-dataset"],{:accept => "text/uri-list"}, {:file => File.new("data/hamster_carcinogenicity.csv")}).to_s.chomp @dataset = OpenTox::Dataset.new uri @dataset.load_all hamster_carc? - #puts @dataset.to_yaml - #@dataset.delete end def test_multicolumn_csv - uri = OpenTox::RestClientWrapper.post('http://localhost/dataset',{:accept => "text/uri-list"}, {:file => File.new("data/multicolumn.csv")}).to_s.chomp - puts uri + uri = OpenTox::RestClientWrapper.post(CONFIG[:services]["opentox-dataset"],{:accept => "text/uri-list"}, {:file => File.new("data/multicolumn.csv")}).to_s.chomp @dataset = OpenTox::Dataset.new uri @dataset.load_all - #puts @dataset.to_yaml assert_equal 5, @dataset.features.size assert_equal 4, @dataset.compounds.size - @dataset.delete end def test_from_csv @dataset = OpenTox::Dataset.new @dataset.load_csv(File.open("data/hamster_carcinogenicity.csv").read) hamster_carc? + @dataset.delete end def test_from_excel @dataset = OpenTox::Dataset.new @dataset.load_spreadsheet(Excel.new("data/hamster_carcinogenicity.xls")) hamster_carc? - #@dataset.delete + @dataset.delete end def test_load_metadata @datasets.each do |uri,data| @dataset = OpenTox::Dataset.find(uri) - #puts @dataset.inspect - assert_not_nil @dataset.metadata[DC.title] + assert @dataset.metadata.size != 0 end end @@ -122,7 +116,6 @@ class DatasetTest < Test::Unit::TestCase @datasets.each do |uri,data| @dataset = OpenTox::Dataset.new(uri) @dataset.load_features - #puts @dataset.features.to_yaml assert_equal @dataset.features.keys.size,data[:nr_dataset_features] end end @@ -168,7 +161,6 @@ class DatasetTest < Test::Unit::TestCase @datasets.each do |uri,data| @dataset = OpenTox::Dataset.new(uri) @dataset.load_all - #puts @dataset.to_ntriples assert_kind_of String, @dataset.to_ntriples end end @@ -177,14 +169,12 @@ class DatasetTest < Test::Unit::TestCase @datasets.each do |uri,data| @dataset = OpenTox::Dataset.new(uri) @dataset.load_all - #puts @dataset.to_rdfxml assert_kind_of String, @dataset.to_rdfxml end end =begin =end def validate(data) - #puts @dataset.yaml assert_kind_of OpenTox::Dataset, @dataset assert_equal @dataset.data_entries.size, data[:nr_data_entries] assert_equal @dataset.compounds.size, data[:nr_compounds] diff --git a/feature.rb b/feature.rb index 3b39fa9..15ae4c9 100644 --- a/feature.rb +++ b/feature.rb @@ -7,7 +7,7 @@ class FeatureTest < Test::Unit::TestCase def setup @features = [ - "http://localhost/dataset/1/feature/Hamster%20Carcinogenicity", + @@classification_training_dataset.features.keys.first, "http://apps.ideaconsult.net:8080/ambit2/feature/35796" ] end diff --git a/features/compound.feature b/features/compound.feature deleted file mode 100644 index f628f4b..0000000 --- a/features/compound.feature +++ /dev/null @@ -1,18 +0,0 @@ -@rest -Feature: Create compound URI - - Scenario Outline: Create and get URIs - Given Content-Type is - When I post to the compound webservice - Then I should receive a valid URI - And the URI should contain - And the URI response should be - - Examples: - |descriptor |mime-type |inchi |cansmi | - |F[B-](F)(F)F.[Na+] |chemical/x-daylight-smiles|InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1 |[Na+].F[B-](F)(F)F | - |CC(=O)CC(C)C#N |chemical/x-daylight-smiles|InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3 |CC(CC(=O)C)C#N | - |Benzene |text/plain |InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |c1ccccc1 | - |N#[N+]C1=CC=CC=C1.F[B-](F)(F)F |chemical/x-daylight-smiles|InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1|N#[N+]c1ccccc1.F[B-](F)(F)F| - |InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H|chemical/x-inchi |InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |c1ccccc1 | - diff --git a/features/data/hamster_carcinogenicity.csv b/features/data/hamster_carcinogenicity.csv deleted file mode 100644 index e9ca269..0000000 --- a/features/data/hamster_carcinogenicity.csv +++ /dev/null @@ -1,85 +0,0 @@ -CC=O,1 -C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 -O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1 -C1(N=CNN=1)N,0 -Br(=O)(=O)[O-].[K+],1 -[Cl-].[Cd+2].[Cl-],0 -O=S(=O)([O-])[O-].[Cd+2],0 -ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0 -ClCOC,1 -C=C(Cl)C=C,0 -Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0 -O=C1OC2=C(C=CC=C2)C=C1,0 -ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1 -ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0 -C=CCN(CC=C)N=O,1 -Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0 -O=C(N(C)C)Cl,1 -CN(C)N,1 -N(NC)C.[H]Cl.[H]Cl,1 -CCO,0 -O=C(N(CC)N=O)NCCO,1 -O=C(N(CC)N=O)NCC(=O)C,1 -C=O,0 -[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,1 -O=CC1=CC=CO1,0 -OCC1CO1,1 -O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0 -ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1 -NN,1 -OS(=O)(=O)O.NN,1 -CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1 -OCCNN,0 -O=C(C1=CC=NC=C1)NN,0 -OC(=O)C1=CC=NC=C1,0 -O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0 -O=C(NC1=CC=CC=C1)OC(C)C,0 -[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0 -CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0 -NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0 -CN(N)C=O,1 -O=C(C(=C)C)OC,0 -CNN,1 -O=C(C1=CC=CN=C1)CCCN(N=O)C,0 -CC1=CC(=O)NC(=S)N1,1 -CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0 -O=N[O-].[Na+],0 -[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1 -[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1 -O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0 -N(CC(CO)O)(CC(O)C)N=O,1 -N(CC(CO)O)(CC(C)=O)N=O,1 -N(CC(CO)O)(CCO)N=O,0 -O=C(C)CN(N=O)CCO,1 -C1C(N(C(CN1N=O)C)C)C,1 -N(CC(C)=O)(CC=C)N=O,1 -N(CC(CO)O)(C)N=O,1 -O=NN1CCOCC1,1 -N1C=CC=C(C=1)C2N(N=O)CCC2,1 -C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0 -O=NN1CCCCC1,1 -O=NN1CCCC1,1 -O=C(N(CC(C)=O)N=O)NCCCl,1 -N(C(=O)N)(N=O)CC(C)=O,1 -C1(CCN=C=S)=CC=CC=C1,0 -O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0 -C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0 -O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0 -C1(=CC(=C(O)C=C1)O)C(O)=O,0 -O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0 -C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0 -C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0 -OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0 -ClC(=CCl)Cl,0 -NC(=O)OCC,1 -C=CCl,1 -N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0 -C1(CN(CC(N1N=O)C)N=O)C,1 -N(CCN(C)C)(C)N=O,1 -C1(CN(N=O)CC(O1)C)C,1 -O1C(N(CC1C)N=O)=O,1 -CCOC(=O)N(C)N=O,1 -C1N(COC1)N=O,1 -O=C(N(CCC1=CC=CC=C1)N=O)N,1 -O=NN1CCC1,1 -F[B-](F)(F)F.[Na+],0 diff --git a/features/data/hamster_carcinogenicity.owl b/features/data/hamster_carcinogenicity.owl deleted file mode 100644 index 3e900df..0000000 --- a/features/data/hamster_carcinogenicity.owl +++ /dev/null @@ -1,3591 +0,0 @@ - - - - - - - http://opentox.org/dev/apis/api-1.1 - - - 2009-11-22 - - - martin.guetlein@gmail.com - - - jeliazkova.nina@gmail.com - - - OpenTox resource ontology - - - OpenTox API - - - OpenTox - - - - - - - - - http://opentox.org/dev/apis/api-1.1/dataset - - - - - - /dataset/{datasetid} - - - - - - Original source of the dataset - - - - - - - - - Provides access to chemical compounds and their features (e.g. structural, physical-chemical, biological, toxicological properties) - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - A generic OpenTox resource - - - name of the resource - - - URI of the resource - - - 1.1 - - - - - - - - - - - - - - - TODO: Specify allowed values for model content - - - The native format of the model content (e.g. PMML, Weka model, etc.) - - - - - - TODO: Introduce a link to User resource - - - /model/{modelid} - - - The model creator (perhaps a link to User resource) - - - - - - - - - The date of model creation - - - - - - A validation corresponds to the validation of a model on a test dataset. The results are stored in another dataset. Parameters with default values are optional. - - - Datetime - - - http://opentox.org/dev/apis/api-1.1/Validation - - - - - - - - - http://opentox.org/dev/apis/api-1.1/Validation#validation-report - - - - - - - - - TODO: AlgorithmType, or link to Algorithm ontology - - - 1.1 - - - Reference - - - TODO: statistics supported - is it possible to reuse ValidationInfo classes? - - - /algorithm/{algorithmid} - - - - - - http://opentox.org/dev/apis/api-1.1/Algorithm - - - Name of the algorithm - - - - - - - - - - - - - - - - - - - - - - - - Provides access to OpenTox algorithms - - - - - - - - - - - - - - - - - - - - - - - - encapsulates validation information - - - - - - - - - - - - /compound/{compoundid} - - - http://opentox.org/dev/apis/api-1.1/structure - - - - - - - - - 1.1 - - - - - - - - - - - - API for OpenTox compound webservices - - - - - - - - - - - - - - - true - - - - - - - - - [Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default) - - - /compound/{compoundid}/conformer/{conformerid} - - - - - - - - - - - - - - - - - - - - - - - - 1.1 - - - - - - - - - - - - /feature/{featureid} - - - - - - - - - - - - - - - - - - - - - - - - - - - /dataset/{datasetid}/compound/{compoundid}?feature_uri[]=featureuris - - - - - - - - - 1.1 - - - - - - Encapsulates a dataset entry - defined by a single Compound (or conformer) and multiple FeatureValues. Could be regarded as "Compound with features" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - PredictionDatasetURI - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - A model can have one or more dependent variables, described as multiple features, specified by this relationship. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Algorithms and Models can have multiple parameters - - - http://opentox.org/api/1.1 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Test dataset , used in a validation exercise - - - - - - - - - - - - - - - http://opentox.org/api/1.1 - - - - - - Variables, holding the predicted values, generated by the model - - - - - - http://opentox.org/api/1.1 - - - - - - - - - A Dataset contains multiple DataEntries. This property specifies the relationship between Dataset and DataEntry. - - - - - - - - - - - - - - - a link to UnscrambledDataset - - - UnscrambledDatasetURI - - - - - - - - - http://opentox.org/api/1.1 - - - A model can have multiple independent variables, described as multiple features, specified by this relationship. - - - - - - - - - - - - - - - Links Validation with Validation Info. One validation exercise may have multiple types of validation informaton - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and multiple FeatureValues - - - http://opentox.org/api/1.1 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Cancelled - - - Running - - - - - - - - - Completed - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Parameter value - - - The value of a Parameter - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Units - - - Units for a feature value - - - TODO: make use of units ontology - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Allows to define "is a" relationships outside of particular class hierarchy - - - - - - - - - Model used in a validation exercise - - - - - - - - - - - - - - - - - - - - - Number incorrect - - - - - - - - - - - - - - - - - - Percent Correct - - - - - - - - - - - - - - - - - - RootMeanSquaredError - - - - - - - - - - - - - - - - - - - - - YScramblingEnabled - - - - - - YScramblingEnabled - - - - - - - - - - - - YScramblingSeed - - - YScramblingSeed - - - - - - - - - - - - - - - - - - - - - - - - Has 3D structure - - - - - - True, if the compound has 3D structure - - - - - - - - - - - - - - - Literal - - - - - - Feature value - - - - - - - - - - - - - - - A model is derived by applying an Algorithm on a training Dataset. - - - http://opentox.org/api/1.1 - - - - - - - - - - - - - - - - - - - - - - - - http://opentox.org/api/1.1 - - - The algorithm, used to create the Model - - - - - - - - - - - - - - - - - - - - - - - - - - - Number correct - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - specifies if a parameter is optional or mandatory - - - - - - - - - - - - optional - - - - - - mandatory - - - - - - - - - Parameter scope - - - - - - - - - - - - Percentage completed - - - - - - - - - - - - http://opentox.org/api/1.1 - - - - - - - - - - - - A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and a Compound - - - - - - - - - - - - Percent Incorrect - - - - - - - - - - - - - - - MeanAbsolutError - - - - - - - - - - - - - - - FeatureValue contains a value for specific Feature, specified by this relationship. - - - - - - - - - http://opentox.org/api/1.1 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - http://localhost:4000/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6 - - - - - - http://www.epa.gov/NCCT/dsstox/CentralFieldDef.html#ActivityOutcome_CPDBAS_Hamster - - - ActivityOutcome_CPDBAS_Hamster - - - http://www.epa.gov/NCCT/dsstox/CentralFieldDef.html#ActivityOutcome_CPDBAS_Hamster - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/H4N2/c1-2/h1-2H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C2H4O/c1-2-3/h2H,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C2HCl3/c3-1-2(4)5/h1H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/CH2O/c1-2/h1H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12) - - - - - - - - - - - - - - - - - - true - - - - - - http://localhost:4000/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 - - - - - - - - - - - - - - - - - - false - - - - - - http://localhost:4000/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3 - - - - - - - - - - - - - - - - - - true - - - - - - - - - Hamster Carcinogenicity - - - http://www.epa.gov/NCCT/dsstox/sdf_cpdbas.html - - - /home/ch/opentox-test/features/data/hamster_carcinogenicity.owl - - diff --git a/features/data/hamster_carcinogenicity_with_errors.csv b/features/data/hamster_carcinogenicity_with_errors.csv deleted file mode 100644 index 2537ac3..0000000 --- a/features/data/hamster_carcinogenicity_with_errors.csv +++ /dev/null @@ -1,87 +0,0 @@ -CC=O,1 -CC=O,1 -C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 -O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1 -C1(N#C#N#N=1)N,0 -Br(=O)(=O)[O-].[K+],1 -[Cl-].[Cd+2].[Cl-],0 -O=S(=O)([O-])[O-].[Cd+2],0 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-OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0 -ClC(=CCl)Cl,0 -NC(=O)OCC,1 -C=CCl,1 -N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0 -C1(CN(CC(N1N=O)C)N=O)C,1 -N(CCN(C)C)(C)N=O,1 -C1(CN(N=O)CC(O1)C)C,1 -O1C(N(CC1C)N=O)=O,1 -CCOC(=O)N(C)N=O,1 -C1N(COC1)N=O,1 -O=C(N(CCC1=CC=CC=C1)N=O)N,1 -O=NN1CCC1,1 -F[B-](F)(F)F.[Na+],0 diff --git a/features/data/kazius.csv b/features/data/kazius.csv deleted file mode 100644 index c1e8999..0000000 --- a/features/data/kazius.csv +++ /dev/null @@ -1,4069 +0,0 @@ -COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,true -CC1=C(C=CC=C1N=C=O)N=C=O,true -OCCC1=C[N](N=O)C2=CC=CC=C12,true -[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=CC(=CC=C2)Br,true -CN(N=O)C1=CC=CC=C1,true -CN2C1=C(C=CC=C1)C(=O)C3=C2C4=C(C=C3O)OC(C4)C5(C)CO5,true -CS(=O)(=O)NC1=CC=C(C=C1)NC3=C2C=CC=CC2=NC4=CC=CC=C34,true -[O-][N+](=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,true -OC1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,true 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false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - - false - - diff --git a/features/dataset.feature b/features/dataset.feature deleted file mode 100644 index a606b9c..0000000 --- a/features/dataset.feature +++ /dev/null @@ -1,11 +0,0 @@ -@rest -Feature: Dataset - - Scenario Outline: Create a dataset - Given Content-Type is application/rdf+xml - When I post to the dataset webservice - Then I should receive a valid URI - - Examples: - |data| - |file: hamster_carcinogenicity.owl| diff --git a/features/fminer.feature b/features/fminer.feature deleted file mode 100644 index 5e56551..0000000 --- a/features/fminer.feature +++ /dev/null @@ -1,16 +0,0 @@ -@rest -Feature: Fminer - - Scenario Outline: Create fminer features - Given Content-Type is application/rdf+xml - And I post to the dataset webservice - And I apply fminer for - When the task is completed - Then I should receive a valid URI - - Examples: - |feature |data | - |http://ambit.uni-plovdiv.bg:8080/ambit2/feature/12156 |file: hamster_carcinogenicity_ambit.owl| - |http://www.epa.gov/NCCT/dsstox/CentralFieldDef.html#ActivityOutcome_CPDBAS_Hamster|file: hamster_carcinogenicity.owl| - # this is too big for sqlite - diff --git a/features/lazar_single_prediction.feature b/features/lazar_single_prediction.feature deleted file mode 100644 index 3597e1c..0000000 --- a/features/lazar_single_prediction.feature +++ /dev/null @@ -1,19 +0,0 @@ -@rest -Feature: Create a model and predict an unknown compound - As a toxicologist - I want to create a lazar model - In order to predict the toxicity of a compound - - Scenario Outline: - Given Content-Type is application/rdf+xml - And I post to the dataset webservice - And I create a lazar model for - When the task is completed - Then I should receive a valid URI - And the model should predict for - - Examples: - |feature |data |smiles |prediction| - |http://www.epa.gov/NCCT/dsstox/CentralFieldDef.html#ActivityOutcome_CPDBAS_Hamster|file: hamster_carcinogenicity.owl|c1ccccc1NN|true | - #|http://ambit.uni-plovdiv.bg:8080/ambit2/feature/12156|file: hamster_carcinogenicity_ambit.owl|c1ccccc1NN|true | - diff --git a/features/step_definitions/common_steps.rb b/features/step_definitions/common_steps.rb deleted file mode 100644 index c912cee..0000000 --- a/features/step_definitions/common_steps.rb +++ /dev/null @@ -1,66 +0,0 @@ -Given /^Content-Type is (.*)/ do |content_type| - @content_type = content_type -end - -When /^I post (.*) to the (.*) webservice$/ do |data,component| - #puts @@config[:services].to_yaml - #puts @@config[:services]["opentox-#{component}"] - case data - when /^file:/ - data = File.read(File.join(File.dirname(File.expand_path(__FILE__)),"../data",data.sub(/file:\s+/,''))) - @data = data - end - @uri = RestClient::Resource.new(@@config[:services]["opentox-#{component}"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0]).post data, :content_type => @content_type - puts @uri - @resources << @uri unless /compound|feature/ =~ component -end - -Given /^The dataset uri is (.*)$/ do |uri| - @uri = uri - # do not delete this !! -end - -When /^the task is completed$/ do - @task.wait_for_completion - @uri = @task.resource - #puts @uri - @resources << @uri -end - -Then /^I should receive a valid URI$/ do - #puts @uri - @response = RestClient.get @uri, :accept => '*/*' - #puts @response.to_yaml -end - -Then /^the URI should contain (.+)$/ do |result| - #puts @uri - regexp = /#{Regexp.escape(URI.encode(result))}/ - assert regexp =~ @uri, true -end - -Then /^the URI response should be (.+)$/ do |data| - case data - when /^file:/ - data = @data - end - #puts data - #puts @response - assert data == @response, true -end - -Then /^I should receive valid DATA$/ do - #puts @uri - @response = RestClient.get @uri, :accept => @content_type - puts @response.to_yaml -end - -Then /^the DATA Content-Type should be (.+)$/ do |content_type| - case @content_type - when "image/gif" - response_type = @data.to_s.slice(0,3) - case_type = "GIF" - end - assert case_type = response_type, true -end - diff --git a/features/step_definitions/fminer_step.rb b/features/step_definitions/fminer_step.rb deleted file mode 100644 index 1cfcead..0000000 --- a/features/step_definitions/fminer_step.rb +++ /dev/null @@ -1,8 +0,0 @@ -When /^I apply fminer for (.*)$/ do |feature_uri| - dataset_uri = @uri - resource = RestClient::Resource.new(File.join(@@config[:services]["opentox-algorithm"], "fminer"), :timeout => 60, :user => @@users[:users].keys[0], :password => @@users[:users].values[0]) - @uri = resource.post :dataset_uri => dataset_uri, :feature_uri => feature_uri - @task = OpenTox::Task.find(@uri) - @resources << @uri - #puts @uri -end diff --git a/features/step_definitions/lazar_steps.rb b/features/step_definitions/lazar_steps.rb deleted file mode 100644 index a049153..0000000 --- a/features/step_definitions/lazar_steps.rb +++ /dev/null @@ -1,37 +0,0 @@ -When /^I create a lazar model for (.*)$/ do |feature_uri| - training_uri = @uri - #puts `curl #{training_uri}` - resource = RestClient::Resource.new(File.join(@@config[:services]["opentox-algorithm"], "lazar"), :user => @@users[:users].keys[0], :password => @@users[:users].values[0]) - @uri = resource.post :dataset_uri => training_uri, :feature_uri => feature_uri, :feature_generation_uri => File.join(@@config[:services]["opentox-algorithm"], "fminer") - @task = OpenTox::Task.find(@uri) - @resources << @uri - #puts @uri.to_yaml -end - -Then /^the model should predict (.*) for (.*)$/ do |activity,smiles| - compound_uri = OpenTox::Compound.new(:smiles => smiles).uri - #puts @uri - #puts compound_uri - resource = RestClient::Resource.new(@uri, :user => @@users[:users].keys[0], :password => @@users[:users].values[0]) - prediction_rdf = resource.post :compound_uri => compound_uri#, :accept => "application/x-yaml" - model = Redland::Model.new Redland::MemoryStore.new - parser = Redland::Parser.new - parser.parse_string_into_model(model,prediction_rdf,'/') - - puts prediction_rdf - model.subjects(RDF['type'], OT['FeatureValue']).each do |v| - feature = model.object(v,OT['feature']) - feature_name = model.object(feature,DC['title']).to_s - prediction = model.object(v,OT['value']).to_s if feature_name.match(/classification/) - end -=begin - model.subjects(RDF['type'], OT['FeatureValue']).each do |v| - feature = model.object(v,OT['feature']) - feature_name = model.object(feature,DC['title']).to_s - prediction = model.object(v,OT['value']).to_s if feature_name.match(/classification/) - end -=end - puts prediction - assert_equal activity.to_s, prediction -end - diff --git a/features/step_definitions/task_steps.rb b/features/step_definitions/task_steps.rb deleted file mode 100644 index 1290350..0000000 --- a/features/step_definitions/task_steps.rb +++ /dev/null @@ -1,21 +0,0 @@ -When /^I create a task$/ do - - @uri = RestClient::Resource.new(@@config[:services]["opentox-task"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0]).post nil - @resources << @uri -end - -When /^I finish the task for (.*)$/ do |resource| - RestClient::Resource.new(File.join(@uri,"completed"), :user => @@users[:users].keys[0], :password => @@users[:users].values[0]).put :resource => resource -end - - -Then /^the status should be "([^\"]*)"$/ do |status| - return_status = RestClient.get File.join(@uri,"status") - assert_equal status, return_status -end - -Then /^the resource should be (.*)$/ do |uri| - resource = RestClient.get File.join(@uri,"resource") - assert_equal uri, resource -end - diff --git a/features/support/env.rb b/features/support/env.rb deleted file mode 100644 index 098bc71..0000000 --- a/features/support/env.rb +++ /dev/null @@ -1,5 +0,0 @@ -require 'opentox-ruby-api-wrapper' -require 'test/unit/assertions' - -World(Test::Unit::Assertions) - diff --git a/features/support/hooks.rb b/features/support/hooks.rb deleted file mode 100644 index 0bc5f6f..0000000 --- a/features/support/hooks.rb +++ /dev/null @@ -1,14 +0,0 @@ -Before do - @resources = [] -end - -After do |scenario| - @resources.uniq! - @resources.each do |resource| - begin - RestClient::Resource.new(resource, :user => @@users[:users].keys[0], :password => @@users[:users].values[0]).delete - rescue - puts "Cannot delete " + resource - end - end -end diff --git a/features/task_complete.feature b/features/task_complete.feature deleted file mode 100644 index 53bf322..0000000 --- a/features/task_complete.feature +++ /dev/null @@ -1,13 +0,0 @@ -@rest @task -Feature: Create and complete a Task - - Scenario Outline: Create and complete a task - Given I create a task - When I finish the task for - Then the status should be "completed" - And the resource should be - - Examples: - |resource| - |http://my_test_uri| - diff --git a/features/task_create.feature b/features/task_create.feature deleted file mode 100644 index 0e591ac..0000000 --- a/features/task_create.feature +++ /dev/null @@ -1,12 +0,0 @@ -@rest -Feature: Create Task - - Scenario Outline: Create a task - When I create a task - Then I should receive a valid URI - And the status should be "created" - - Examples: - |resource| - |http://my_test_uri| - diff --git a/fminer.rb b/fminer.rb index 666c00b..d2a7721 100644 --- a/fminer.rb +++ b/fminer.rb @@ -5,57 +5,44 @@ require 'validate-owl.rb' class FminerTest < Test::Unit::TestCase - def setup - @dataset = OpenTox::Dataset.new "http://localhost/dataset/1" - @feature = "http://localhost/dataset/1/feature/Hamster%20Carcinogenicity" - @bbrc = OpenTox::Algorithm::Generic.new "http://localhost/algorithm/fminer/bbrc" - @last = OpenTox::Algorithm::Generic.new "http://localhost/algorithm/fminer/last" - end - - def teardown - end - =begin =end def test_bbrc - dataset = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @dataset.uri, :prediction_feature => @feature}).to_s - #dataset = @bbrc.run({:dataset_uri => @dataset.uri, :prediction_feature => @feature}).to_s - d =OpenTox::Dataset.new dataset + feature = @@classification_training_dataset.features.keys.first + dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature}).to_s + d =OpenTox::Dataset.new dataset_uri d.load_features assert_equal 41, d.features.size #validate_owl + d.delete end def test_last - dataset = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @dataset.uri, :prediction_feature => @feature}).to_s - d =OpenTox::Dataset.new dataset + feature = @@classification_training_dataset.features.keys.first + dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature}).to_s + d =OpenTox::Dataset.new dataset_uri d.load_features assert_equal 36, d.features.size #validate_owl + d.delete end def test_regression_bbrc - @dataset = OpenTox::Dataset.new - @dataset.save - @dataset.load_csv(File.open("data/EPAFHM.csv").read) - @dataset.save - @feature = File.join @dataset.uri,"feature/LC50_mmol" - dataset = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @dataset.uri, :prediction_feature => @feature}).to_s - d =OpenTox::Dataset.new dataset + feature = File.join @@regression_training_dataset.uri,"feature/LC50_mmol" + dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature}).to_s + d =OpenTox::Dataset.new dataset_uri d.load_features assert_equal 222, d.features.size + d.delete end def test_regression_last - @dataset = OpenTox::Dataset.new - @dataset.save - @dataset.load_csv(File.open("data/EPAFHM.csv").read) - @dataset.save - @feature = File.join @dataset.uri,"feature/LC50_mmol" - dataset = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @dataset.uri, :prediction_feature => @feature}).to_s - d =OpenTox::Dataset.new dataset + feature = File.join @@regression_training_dataset.uri,"feature/LC50_mmol" + dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature}).to_s + d =OpenTox::Dataset.new dataset_uri d.load_features assert_equal 16, d.features.size + d.delete end =begin =end diff --git a/lazar.rb b/lazar.rb index 5e6bfef..bfa372d 100644 --- a/lazar.rb +++ b/lazar.rb @@ -4,76 +4,51 @@ require 'test/unit' class LazarTest < Test::Unit::TestCase - def setup - @dataset = OpenTox::Dataset.new "http://localhost/dataset/1" - end - - def teardown - end - =begin =end def test_create_regression_model - @dataset = OpenTox::Dataset.create - @dataset.load_csv(File.open("data/EPAFHM.csv").read) - @dataset.save - @feature = File.join @dataset.uri,"feature/LC50_mmol" - @model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @dataset.uri}).to_s - model = OpenTox::Model::Lazar.find @model_uri - puts model.to_yaml - end - - def test_regr_prediction - lazar = OpenTox::Model::Lazar.find("http://localhost/model/8") + model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@regression_training_dataset.uri}).to_s + lazar = OpenTox::Model::Lazar.find model_uri + assert_equal lazar.features.size, 222 compound = OpenTox::Compound.from_smiles("c1ccccc1NN") - prediction = lazar.run(:compound_uri => compound.uri) - puts prediction + prediction_uri = lazar.run(:compound_uri => compound.uri) + prediction = OpenTox::LazarPrediction.find(prediction_uri) + assert_equal prediction.value(compound), 0.149518871336721 + assert_equal prediction.confidence(compound), 0.615246530364447 + assert_equal prediction.neighbors(compound).size, 81 + prediction.delete + lazar.delete end def test_default_classification_model - @dataset_uri = "http://localhost/dataset/1" - feature = "http://localhost/dataset/1/feature/Hamster%20Carcinogenicity" - lazar = OpenTox::Algorithm::Lazar.new - @model_uri = lazar.run({:dataset_uri => @dataset.uri, :prediction_feature => feature, :feature_generation_uri => File.join(CONFIG[:services]["opentox-algorithm"], "fminer","bbrc")}).to_s - model = YAML.load(OpenTox::RestClientWrapper.get(@model_uri,:accept => "application/x-yaml")) - assert_equal 41, model.features.size - puts model.to_yaml - end - - def test_classification_prediction - lazar = OpenTox::Model::Lazar.find("http://localhost/model/7") + # create model + model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@classification_training_dataset.uri}).to_s + lazar = OpenTox::Model::Lazar.find model_uri + assert_equal lazar.features.size, 41 + # single prediction compound = OpenTox::Compound.from_smiles("c1ccccc1NN") - prediction = lazar.run(:compound_uri => compound.uri) - puts prediction - end - -=begin - def test_prediction_with_database_activity - lazar = OpenTox::Model::Lazar.find("http://localhost/model/7") + prediction_uri = lazar.run(:compound_uri => compound.uri) + prediction = OpenTox::LazarPrediction.find(prediction_uri) + assert_equal prediction.value(compound), false + assert_equal prediction.confidence(compound), 0.25857114104619 + assert_equal prediction.neighbors(compound).size, 15 + prediction.delete + # dataset activity compound = OpenTox::Compound.from_smiles("CNN") - prediction = lazar.run(:compound_uri => compound.uri) - puts prediction - end - - def test_dataset_prediction - uri = RestClient.post('http://localhost/dataset', {:file => File.new("data/multicolumn.csv")},{:accept => "text/uri-list"}).to_s.chomp - lazar = OpenTox::Model::Lazar.find("http://localhost/model/7") - #prediction = lazar.run(:dataset_uri => uri) - prediction = lazar.predict_dataset(uri) - puts prediction.to_yaml - end - - def test_create_dataset_model + prediction = OpenTox::LazarPrediction.find lazar.run(:compound_uri => compound.uri) + assert !prediction.measured_activities(compound).empty? + puts prediction.measured_activities(compound).first.inspect + assert_equal prediction.measured_activities(compound).first, true + assert prediction.value(compound).nil? + prediction.delete + # dataset prediction + test_dataset = OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv") + prediction = OpenTox::LazarPrediction.find lazar.run(:dataset_uri => test_dataset.uri) + assert_equal prediction.compounds.size, 4 + compound = OpenTox::Compound.new prediction.compounds.first + assert_equal prediction.value(compound), false + prediction.delete + lazar.delete end - def test_classification_prediction - @model_uri = OpenTox::Model::Lazar.all.last - model = OpenTox::Model::Lazar.new(@model_uri) - compound = OpenTox::Compound.from_smiles("c1ccccc1NN") - puts model.run(:compound_uri => compound.uri) - end -=end - - def test_regression_prediction - end end diff --git a/model.rb b/model.rb index 2492b82..6bc5d6e 100644 --- a/model.rb +++ b/model.rb @@ -7,7 +7,7 @@ class ModelTest < Test::Unit::TestCase def setup @models = [ - "http://localhost/model/1", + OpenTox::Model.all.last, #"http://apps.ideaconsult.net:8080/ambit2/algorithm/J48", ] end @@ -15,14 +15,13 @@ class ModelTest < Test::Unit::TestCase def teardown end -=begin def test_metadata @models.each do |model| puts model validate_owl(model) end end -=end +=begin def test_run_external { #"http://opentox.informatik.tu-muenchen.de:8080/OpenTox-dev/algorithm/J48" => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/10", :prediction_feature => "http://apps.ideaconsult.net:8080/ambit2/feature/21595"}, @@ -39,4 +38,5 @@ class ModelTest < Test::Unit::TestCase end end +=end diff --git a/parser.rb b/parser.rb index 97ae525..b967002 100644 --- a/parser.rb +++ b/parser.rb @@ -10,8 +10,8 @@ class ParserTest < Test::Unit::TestCase #@new_dataset.add_metadata( OT.hasSource => "data/hamster_carcinogenicity.csv", DC.creator => "opentox-test", DC.title => "Hamster Carcinogenicity" ) #@new_dataset.save @datasets = { - #@new_dataset.uri => { - "http://localhost/dataset/1" => { + + @@classification_training_dataset.uri => { :nr_compounds => 85, :nr_features => 1, :nr_dataset_features => 1, diff --git a/task.rb b/task.rb index 3d4de65..1beb203 100644 --- a/task.rb +++ b/task.rb @@ -20,8 +20,9 @@ class TaskTest < Test::Unit::TestCase def test_rdf - task = OpenTox::Task.new OpenTox::Task.all.first + task = OpenTox::Task.new OpenTox::Task.all.last validate_owl(task.uri) + #puts task.uri end =begin =end -- cgit v1.2.3