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authorChristoph Helma <helma@in-silico.ch>2011-03-10 15:52:10 +0100
committerChristoph Helma <helma@in-silico.ch>2011-03-10 15:52:10 +0100
commitd9d6a7e82e8f6fe0d554acf7149c81625e96bd09 (patch)
tree73c45b88f02d072ea752fe68379667567ca33f7c
parent2043f901e5f7abdac030f4aae8bbcb2d8d38476c (diff)
parent1365f9e0fb2bec61ac8a8ed580eedac9cc5552ac (diff)
Merge branch 'release/v1.0.0'v1.0.0
-rw-r--r--.gitignore2
-rw-r--r--data/multi_cell_call.csv1067
-rw-r--r--external.rb84
-rw-r--r--lazar.rb81
-rw-r--r--toxcreate.rb60
-rw-r--r--validation.rb45
6 files changed, 1296 insertions, 43 deletions
diff --git a/.gitignore b/.gitignore
index 24ebcf5..023a583 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,3 @@
+.yardoc
dump.rdb
+bak
diff --git a/data/multi_cell_call.csv b/data/multi_cell_call.csv
new file mode 100644
index 0000000..a4f4762
--- /dev/null
+++ b/data/multi_cell_call.csv
@@ -0,0 +1,1067 @@
+SMILES, Rodent carcinogenicity
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+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23, 1
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], 1
+CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, 0
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, 1
+C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, 0
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, 1
+Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, 1
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, 0
+S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, 0
+OC(COC(C)(C)C)C, 1
+CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], 0
+Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, 1
+O=C2C=1/N=C\NC=1N(C)C(=O)N2C, 0
+N1=CC=CC=C1, 1
+O=NN(C(=O)N)CCC, 1
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, 1
+N(CCN(C)C)(C)N=O, 1
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3, 0
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, 1
+CC=C, 0
+OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, 0
+OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, 0
+CC(CO)O, 0
+O=NN(CCN1N=O)CCC1, 1
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, 1
+Cl[Mg]Cl.O.O.O.O.O.O, 0
+S=P(N1CC1)(N1CC1)N1CC1, 1
+ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, 0
+CC1CO1, 1
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
+C1(CN(N=O)CC(O1)C)C, 1
+[O-]P(=O)=O.[Na+], 0
+NNCCC.[H]Cl, 1
+O=NN1CCN(N=O)CC1, 1
+O=C1C=C(NC(=S)N1)CCC, 1
+O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
+CCOC(=O)N(C)N=O, 1
+CC(=S)N, 1
+O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
+C1N(COC1)N=O, 1
+CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
+O=C1C=CC(=O)NN1, 0
+O=C(N(CCC1=CC=CC=C1)N=O)N, 1
+OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
+O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
+C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C, 0
+C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
+C(=C/C=O)\[O-].[Na+], 1
+C([S-])#N.[Na+], 0
+CCCCOP(=O)(OCCCC)OCCCC, 1
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
+O=S(=O)([O-])[O-].O.[Mn+2], 0
+N1C=CC=C(C=1)C2N(N=O)CCC2, 1
+F[B-](F)(F)F.[Na+], 0
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
+OC(CO)CCl, 0
+Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
+O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
+NC(=S)NN, 0
+C1COCCO1, 1
+O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, 0
+O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, 0
+O=C1NC(=S)NC=C1, 1
+NC(=O)C1=NC=CN=C1, 0
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
+OCC1CO1, 1
+NC1=C(C=CC(=C1)N)C, 1
+COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
+S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, 0
+CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
+O=NN(CCCCC)CCCCC, 1
+OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
+Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
+N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
+[Sn+2].[Cl-].[Cl-], 0
+[Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, 0
+O=[Ti]=O, 0
+C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+], 1
+C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
+Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
+O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
+[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
+C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
+Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
+O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
+CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1
diff --git a/external.rb b/external.rb
new file mode 100644
index 0000000..fb965be
--- /dev/null
+++ b/external.rb
@@ -0,0 +1,84 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'test/unit'
+require "./validate-owl.rb"
+
+class Float
+ def round_to(x)
+ (self * 10**x).round.to_f / 10**x
+ end
+end
+
+class ExternalAlgorithmTest < Test::Unit::TestCase
+
+
+ # fix dataset
+ #"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"},
+ #"http://apps.ideaconsult.net:8080/ambit2/algorithm/toxtreeskinirritation" => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/2698" }, # TASK redirects to model
+ #"http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor" => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/2698" }
+ #""
+ def test_model_creation
+ {
+ # works
+=begin
+ "http://opentox.informatik.tu-muenchen.de:8080/OpenTox-dev/algorithm/J48" => {
+ :params => {
+ :dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/19629",
+ :prediction_feature => "http://apps.ideaconsult.net:8080/ambit2/feature/111148"
+ },
+ :feature_value => []
+ },
+=end
+ "http://opentox.ntua.gr:3000/algorithm/svm" => {
+ :params => {
+ :dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/54",
+ :prediction_feature => "http://apps.ideaconsult.net:8080/ambit2/feature/22201"
+ #:prediction_feature => "http://apps.ideaconsult.net:8080/ambit2/feature/28364"
+ },
+ :feature_value => []
+ }
+ }.each do |uri,data|
+ algorithm = OpenTox::Algorithm::Generic.new uri
+ model_uri = algorithm.run(data[:params])
+ #puts model_uri
+ assert_match /model/, model_uri
+ end
+ end
+
+=begin
+ def test_descriptor_services
+ {
+ # works
+ "http://opentox.informatik.tu-muenchen.de:8080/OpenTox-dev/algorithm/CDKPhysChem" => {
+ :params => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/2698" },
+ :feature_value => [
+ "http://apps.ideaconsult.net:8080/ambit2/compound/143948/conformer/420420",
+ "http://apps.ideaconsult.net:8080/ambit2/feature/26184",
+ 0.5509999990463257
+ ]
+ },
+ "http://opentox.informatik.tu-muenchen.de:8080/OpenTox-dev/algorithm/JOELIB2" => {
+ :params => {:dataset_uri => "http://apps.ideaconsult.net:8080/ambit2/dataset/2698" },
+ :feature_value => [
+ "http://apps.ideaconsult.net:8080/ambit2/compound/143948/conformer/420420",
+ "http://apps.ideaconsult.net:8080/ambit2/feature/26556",
+ 4.16669988632202
+ ]
+ },
+ }.each do |uri,data|
+ algorithm = OpenTox::Algorithm::Generic.new uri
+ dataset_uri = algorithm.run(data[:params])
+ puts dataset_uri
+ dataset = OpenTox::Dataset.find dataset_uri
+ assert_equal dataset.compounds.size, 3
+ c = data[:feature_value][0]
+ f = data[:feature_value][1]
+ v = dataset.data_entries[c][f].first.to_f
+ assert_equal v.round_to(5), data[:feature_value][2].round_to(5)
+ #dataset.delete
+ #puts dataset.to_yaml
+ end
+ end
+=end
+
+end
diff --git a/lazar.rb b/lazar.rb
index d4cdc36..1eb7645 100644
--- a/lazar.rb
+++ b/lazar.rb
@@ -8,67 +8,62 @@ class Float
end
end
-class LazarTest < Test::Unit::TestCase
+class LazarRegressionTest < Test::Unit::TestCase
=begin
=end
def test_create_regression_model
model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@regression_training_dataset.uri, :subjectid => @@subjectid}).to_s
- lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- assert_equal 225, lazar.features.size
+ @lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
+ assert_equal 225, @lazar.features.size
compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
- #puts lazar.uri
- #puts compound.inspect
- #puts "prediction"
- #puts prediction.value(compound).inspect
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- #puts prediction_uri
- prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
- assert_equal prediction.value(compound).round_to(4), 0.1618.round_to(4)
- assert_equal prediction.confidence(compound).round_to(4), 0.6114.round_to(4)
- assert_equal prediction.neighbors(compound).size, 81
- prediction.delete(@@subjectid)
- lazar.delete(@@subjectid)
+ prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid).to_s
+ @prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
+ assert_equal @prediction.value(compound).round_to(4), 0.1618.round_to(4)
+ assert_equal @prediction.confidence(compound).round_to(4), 0.6114.round_to(4)
+ assert_equal @prediction.neighbors(compound).size, 81
+ @prediction.delete(@@subjectid)
+ @lazar.delete(@@subjectid)
end
+end
+
+class LazarClassificationTest < Test::Unit::TestCase
+ def test_classification_model
- def test_default_classification_model
# create model
model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@classification_training_dataset.uri, :subjectid => @@subjectid}).to_s
- lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- assert_equal lazar.features.size, 41
+ @lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
+ assert_equal @lazar.features.size, 41
# single prediction
compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- #puts prediction_uri
- prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
- puts prediction.inspect
- assert_equal prediction.value(compound), false
- assert_equal prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
- assert_equal prediction.neighbors(compound).size, 15
- prediction.delete(@@subjectid)
+ prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
+ @prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
+ assert_equal @prediction.value(compound), false
+ assert_equal @prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
+ assert_equal @prediction.neighbors(compound).size, 15
+ @prediction.delete(@@subjectid)
+
# dataset activity
compound = OpenTox::Compound.from_smiles("CNN")
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
- 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(@@subjectid)
+ prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
+ @prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
+ assert !@prediction.measured_activities(compound).empty?
+ assert_equal @prediction.measured_activities(compound).first, true
+ assert @prediction.value(compound).nil?
+ @prediction.delete(@@subjectid)
+
# dataset prediction
test_dataset = OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
- prediction = OpenTox::LazarPrediction.find lazar.run(:dataset_uri => test_dataset.uri, :subjectid => @@subjectid), @@subjectid
- assert_equal prediction.compounds.size, 4
- compound = OpenTox::Compound.new prediction.compounds.first
- #puts "compound"
- #puts compound.inspect
- #puts prediction.value(compound).inspect
- assert_equal prediction.value(compound), false
- prediction.delete(@@subjectid)
- lazar.delete(@@subjectid)
+ @prediction = OpenTox::LazarPrediction.find @lazar.run(:dataset_uri => test_dataset.uri, :subjectid => @@subjectid), @@subjectid
+ assert_equal @prediction.compounds.size, 4
+ compound = OpenTox::Compound.new "http://ot-dev.in-silico.ch/compound/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)"
+ assert_equal @prediction.value(compound), nil
+ assert_equal @prediction.measured_activities(compound).first, true
+ @prediction.delete(@@subjectid)
+ @lazar.delete(@@subjectid)
end
+
=begin
=end
-
end
diff --git a/toxcreate.rb b/toxcreate.rb
new file mode 100644
index 0000000..368101b
--- /dev/null
+++ b/toxcreate.rb
@@ -0,0 +1,60 @@
+require 'rubygems'
+require "rubygems"
+require 'opentox-ruby'
+require 'test/unit'
+require 'watir-webdriver'
+
+class ToxCreateTest < Test::Unit::TestCase
+ def setup
+ @browser = Watir::Browser.new :firefox
+ @user = "test_ch"
+ @password = "test_ch"
+ end
+
+=begin
+ def test_login
+ end
+
+ def teardown
+ @browser.close
+ end
+
+=end
+ def test_toxcreate
+ @browser.goto CONFIG[:services]["opentox-toxcreate"]
+ @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/hamster_carcinogenicity.csv")
+ @browser.button(:value, "Create model").click
+ # wait until validation is completed
+ # check results (links, reports, results)
+ puts @browser.url
+ end
+
+=begin
+ def test_multi_cell_call
+ @browser.goto CONFIG[:services]["opentox-toxcreate"]
+ @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/multi_cell_call.csv")
+ @browser.button(:value, "Create model").click
+ # wait until validation is completed
+ # check results (links, reports, results)
+ puts @browser.url
+ end
+
+ def test_kazius
+ @browser.goto CONFIG[:services]["opentox-toxcreate"]
+ @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/kazius.csv")
+ @browser.button(:value, "Create model").click
+ # wait until validation is completed
+ # check results (links, reports, results)
+ puts @browser.url
+ end
+
+ def test_parallel_models
+ 10.times do
+ @browser.goto CONFIG[:services]["opentox-toxcreate"]
+ @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/hamster_carcinogenicity.csv")
+ @browser.button(:value, "Create model").click
+ end
+ #@browser.close
+ end
+=end
+end
diff --git a/validation.rb b/validation.rb
new file mode 100644
index 0000000..beb1c02
--- /dev/null
+++ b/validation.rb
@@ -0,0 +1,45 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'test/unit'
+
+class Float
+ def round_to(x)
+ (self * 10**x).round.to_f / 10**x
+ end
+end
+
+class ValidationTest < Test::Unit::TestCase
+
+=begin
+=end
+ def test_crossvalidation
+=begin
+=end
+ puts "creating model ..."
+ model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@classification_training_dataset.uri, :subjectid => @@subjectid}).to_s
+ lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
+ puts @@classification_training_dataset.features.to_yaml
+ params = {
+ :algorithm_uri => File.join(CONFIG[:services]["opentox-algorithm"],"lazar"),
+ :dataset_uri => lazar.parameter("dataset_uri"),
+ #:dataset_uri => @@classification_training_dataset.uri,
+ :subjectid => @@subjectid,
+ #:prediction_feature => @@classification_training_dataset.features.keys.first,
+ #:algorithm_params => "feature_generation_uri=#{File.join(CONFIG[:services]["opentox-algorithm"],"bbrc")}"
+ :prediction_feature => lazar.parameter("prediction_feature"),
+ :algorithm_params => "feature_generation_uri=#{lazar.parameter("feature_generation_uri")}"
+ }
+ puts params.to_yaml
+ cv = OpenTox::Validation.create_crossvalidation(params)
+ puts cv.uri
+ #@@subjectid = OpenTox::Authorization.authenticate(TEST_USER,TEST_PW)
+ cv = OpenTox::Validation.new "http://opentox.informatik.uni-freiburg.de/validation/crossvalidation/6"
+ puts cv.uri
+ #puts cv.create_report(@@subjectid)
+ #puts cv.create_qmrf_report(@@subjectid)
+ #v = YAML.load OpenTox::RestClientWrapper.get(cv.uri,{:accept => "application/x-yaml", :subjectid => @@subjectid}).to_s
+ v = YAML.load OpenTox::RestClientWrapper.get(File.join(cv.uri, 'statistics'),{:accept => "application/x-yaml", :subjectid => @@subjectid}).to_s
+ puts v.to_yaml
+ #puts cv.summary("classification",@@subjectid)
+ end
+end