Merge commit 'mguetlein/test'

Conflicts:

	application.rb

19 files changed, 527 insertions, 85 deletions

diff --git a/EXAMPLES b/EXAMPLES
index 22e6031..30538cf 100644
--- a/EXAMPLES
+++ b/EXAMPLES
@@ -90,6 +90,25 @@ result example (accept-header: text/uri-list)
 <<< <validation_service>/id_i
 
 
+create a validation by comparing feature values
+-----------------------------------------------------
+
+>>> curl -X POST -d test_dataset_uri="<test_dataset_uri>" \
+ -d test_target_dataset_uri="<dataset_uri>" \
+ -d prediction_dataset_uri="<prediction_dataset_uri>" \
+ -d prediction_feature="<prediction_feature>" \
+ -d predicted_feature="<predicted_feature>" \
+ -d classification="true" \
+ <validation_service>/validate_datasets
+
+optional params:
+test_target_dataset_uri, default is test_dataset_uri
+regression or classification has to be specified
+ 
+result example (accept-header: text/uri-list)
+<<< <validation_service>/id_i
+ 
+
 validate an algorithm on a dataset via training-test-split
 -------------------------------------------------------------------
 
diff --git a/application.rb b/application.rb
index f7208a4..a8ae5a8 100644
--- a/application.rb
+++ b/application.rb
@@ -1,6 +1,6 @@
 require 'rubygems'
 gem 'opentox-ruby-api-wrapper', '= 1.6.0'
-[ 'sinatra', 'sinatra/url_for', 'opentox-ruby-api-wrapper', 'logger' ].each do |lib|
+[ 'sinatra', 'sinatra/url_for', 'opentox-ruby-api-wrapper' ].each do |lib|
   require lib
 end
 
diff --git a/data/IRIS_unitrisk.yaml b/data/IRIS_unitrisk.yaml
new file mode 100644
index 0000000..8a6d7c5
--- /dev/null
+++ b/data/IRIS_unitrisk.yaml
@@ -0,0 +1,231 @@
+--- !ruby/object:OpenTox::Dataset 
+compounds: 
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/As
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1
+- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBrCl2/c2-1(3)4/h1H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr3/c2-1(3)4/h1H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/CCl4/c2-1(3,4)5
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr2Cl/c2-1(3)4/h1H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
+- http://ot-dev.in-silico.ch/compound/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
+- http://ot-dev.in-silico.ch/compound/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
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/CH2Cl2/c2-1-3/h1H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
+- http://ot-dev.in-silico.ch/compound/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
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6?/m0/s1
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6?
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+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
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+- http://ot-dev.in-silico.ch/compound/InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
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+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
+- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
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+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.34e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 7.15e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.17e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.69e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.68e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.14e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.97e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H: 
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+  http://ot-dev.in-silico.ch/compound/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: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.21e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/CCl4/c2-1(3,4)5: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.41e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.12e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/CH2Cl2/c2-1-3/h1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.47e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.03e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.02e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.04e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr2Cl/c2-1(3)4/h1H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.15e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.54e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/CHBrCl2/c2-1(3)4/h1H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.1e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 0.000461
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.36e-07
+  http://ot-dev.in-silico.ch/compound/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: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.05e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/As: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.67e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.63e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H3N/c1-2-3-4/h2H,1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.83e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.4e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.57e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.95e-10
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.46e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.7e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.52e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.7e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.62e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 5.96e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.96e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 5.11e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 8.32e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.19e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6?: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.82e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.48e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.75e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22): 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.23e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5): 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.83e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 9.18e-11
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 4.41e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.56e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6): 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.09e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 5.63e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.16e-08
+  http://ot-dev.in-silico.ch/compound/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: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.74e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.44e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 5.14e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 8.44e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.77e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.31e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr3/c2-1(3)4/h1H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 9.1e-10
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.56e-10
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.01e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7): 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.36e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 5.39e-05
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.89e-05
+  http://ot-dev.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.65e-06
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.2e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.09e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.64e-05
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.72e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6?/m0/s1: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.19e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.76e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.37e-10
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 7.77e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.19e-07
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.87e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.13e-08
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.42e-09
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 4.21e-05
+  http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H: 
+  - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.84e-06
+features: 
+- http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk
+title: IRIS unit risk
diff --git a/example.rb b/example.rb
index b0de21d..ceb1329 100644
--- a/example.rb
+++ b/example.rb
@@ -7,11 +7,13 @@ class Example
   @@file_type="text/x-yaml"
   @@model=File.join @@config[:services]["opentox-model"],"1"
   @@feature= URI.encode("http://localhost/toxmodel/feature#Hamster%20Carcinogenicity%20(DSSTOX/CPDB)")
+  @@predicted_feature= URI.encode("http://localhost/toxmodel/feature#Hamster%20Carcinogenicity%20(DSSTOX/CPDB)_lazar_classification")
   @@alg = File.join @@config[:services]["opentox-algorithm"],"lazar"
   @@alg_params = "feature_generation_uri="+File.join(@@config[:services]["opentox-algorithm"],"fminer")
   @@data=File.join @@config[:services]["opentox-dataset"],"1"
   @@train_data=File.join @@config[:services]["opentox-dataset"],"2"
   @@test_data=File.join @@config[:services]["opentox-dataset"],"3"
+  @@prediction_data=File.join @@config[:services]["opentox-dataset"],"5"
   @@css_file="http://apps.ideaconsult.net:8080/ToxPredict/style/global.css"
   
   @@summary=""
@@ -39,7 +41,8 @@ class Example
             "validation_report_id" => "1",
             "crossvalidation_report_id" => "1",
             "css_file" => @@css_file,
-            }
+            "prediction_dataset_uri" => @@prediction_data,
+            "predicted_feature" => @@predicted_feature }
     
     sub.each do |k,v|
       res.gsub!(/<#{k}>/,v)
diff --git a/lib/merge.rb b/lib/merge.rb
index 7e05cd8..527415e 100644
--- a/lib/merge.rb
+++ b/lib/merge.rb
@@ -119,7 +119,9 @@ module Lib
         elsif value1.is_a?(Array)
           raise "non-numerical arrays not yet supported"
         else
-          if value1.to_s != value2.to_s
+          if value1==nil && value2==nil
+            value = nil
+          elsif value1.to_s != value2.to_s
             value = value1.to_s + "/" + value2.to_s
           else
             value = value2.to_s
@@ -174,14 +176,14 @@ module Lib
   
   class MergeTest
     
-    attr_accessor :string, :integer, :float, :hash_value, :float, :float_array, :float_variance, :float_array_variance 
+    attr_accessor :string, :integer, :float, :hash_value, :float, :float_array, :float_variance, :float_array_variance, :is_nil 
     
     AVG = [:float, :float_array, :int_key ] 
     SUM = [:integer ]
-    ELSE = [:string, :hash_value]
+    ELSE = [:string, :hash_value, :is_nil]
     
     def to_s
-      res = [:string, :integer, :float, :hash_value, :float_array].collect do |var|
+      res = [:is_nil, :string, :integer, :float, :hash_value, :float_array].collect do |var|
          variance = nil
          begin
             variance = "+-"+send((var.to_s+"_variance")).inspect if AVG.index(var)!=nil
diff --git a/lib/predictions.rb b/lib/predictions.rb
index a183534..f6351f8 100644
--- a/lib/predictions.rb
+++ b/lib/predictions.rb
@@ -97,6 +97,12 @@ module Lib
         
         @variance_predicted = 0
         @variance_actual = 0
+        
+        @sum_actual = 0
+        @sum_predicted = 0
+        @sum_multiply = 0
+        @sum_squares_actual = 0
+        @sum_squares_predicted = 0
       end
     end
     
@@ -134,6 +140,12 @@ module Lib
               @prediction_mean, old_prediction_mean, predicted_value )
             @variance_actual = Util.compute_variance( @variance_actual, @num_predicted, 
               @actual_mean, old_actual_mean, actual_value )
+              
+            @sum_actual += actual_value
+            @sum_predicted += predicted_value
+            @sum_multiply += (actual_value*predicted_value)
+            @sum_squares_actual += actual_value**2
+            @sum_squares_predicted += predicted_value**2
           end
         end
       end
@@ -418,9 +430,23 @@ module Lib
       Math.sqrt(@sum_abs_error / (@num_with_actual_value - @num_unpredicted).to_f)
     end
     
+    def sum_squared_error
+      return @sum_squared_error
+    end
+    
     def r_square
-      return 0 if @variance_actual==0
-      return @variance_predicted / @variance_actual
+      return sample_correlation_coefficient ** 2
+    end
+    
+    def sample_correlation_coefficient
+      # formula see http://en.wikipedia.org/wiki/Correlation_and_dependence#Pearson.27s_product-moment_coefficient
+      return ( @num_predicted * @sum_multiply - @sum_actual * @sum_predicted ) /
+             ( Math.sqrt( @num_predicted * @sum_squares_actual - @sum_actual**2 ) *
+               Math.sqrt( @num_predicted * @sum_squares_predicted - @sum_predicted**2 ) )
+    end
+    
+    def total_sum_of_squares
+      return @variance_actual * ( @num_predicted - 1 )
     end
     
     def target_variance_predicted
diff --git a/lib/validation_db.rb b/lib/validation_db.rb
index aea036f..1152abf 100644
--- a/lib/validation_db.rb
+++ b/lib/validation_db.rb
@@ -46,7 +46,8 @@ module Lib
   VAL_CLASS_PROPS_EXTENDED = VAL_CLASS_PROPS + [:accuracy]
 
   # :regression_statistics
-  VAL_REGR_PROPS = [ :root_mean_squared_error, :mean_absolute_error, :r_square, :target_variance_actual, :target_variance_predicted ]
+  VAL_REGR_PROPS = [ :root_mean_squared_error, :mean_absolute_error, :r_square, 
+    :target_variance_actual, :target_variance_predicted, :sum_squared_error, :sample_correlation_coefficient ]
   
   CROSS_VAL_PROPS = [:dataset_uri, :num_folds, :stratified, :random_seed]
   CROSS_VAL_PROPS_REDUNDANT = [:crossvalidation_uri, :algorithm_uri, :created_at] + CROSS_VAL_PROPS 
diff --git a/report/environment.rb b/report/environment.rb
index 7c9aa8b..714cebe 100644
--- a/report/environment.rb
+++ b/report/environment.rb
@@ -1,7 +1,7 @@
 
 ['rubygems', 'logger', 'fileutils', 'sinatra', 'sinatra/url_for', 'rest_client', 
-  'yaml', 'opentox-ruby-api-wrapper', 'fileutils', 'mime/types', 'abbrev', 
-  'rexml/document', 'active_record', 'ar-extensions', 'ruby-plot'].each do |g|
+  'yaml', 'fileutils', 'mime/types', 'abbrev', 
+  'rexml/document',  'ruby-plot', 'active_record', 'ar-extensions', 'opentox-ruby-api-wrapper' ].each do |g|
     require g
 end
 gem 'ruby-plot', '= 0.0.2'
diff --git a/report/report_application.rb b/report/report_application.rb
index 27c44b6..efa0298 100644
--- a/report/report_application.rb
+++ b/report/report_application.rb
@@ -60,14 +60,21 @@ get '/report/:type/:id' do
     end
     #request.env['HTTP_ACCEPT'] = "application/pdf"
     
-    report = rs.get_report(params[:type],params[:id],accept_header)
-    format = Reports::ReportFormat.get_format(accept_header)
-    content_type format
-    #PENDING: get_report should return file or string, check for result.is_file instead of format
-    if format=="application/x-yaml" or format=="application/rdf+xml"
-      report
+    #QMRF-STUB
+    if params[:type] == Reports::ReportFactory::RT_QMRF
+      #raise Reports::BadRequest.new("only 'application/qmrf-xml' provided so far") if accept_header != "application/qmrf-xml"
+      content_type "application/qmrf-xml"
+      result = body(OpenTox::RestClientWrapper.get("http://ecb.jrc.ec.europa.eu/qsar/qsar-tools/qrf/QMRF_v1.2_FishTox.xml"))
     else
-      result = body(File.new(report))
+      report = rs.get_report(params[:type],params[:id],accept_header)
+      format = Reports::ReportFormat.get_format(accept_header)
+      content_type format
+      #PENDING: get_report should return file or string, check for result.is_file instead of format
+      if format=="application/x-yaml" or format=="application/rdf+xml"
+        report
+      else
+        result = body(File.new(report))
+      end
     end
   end
 end
@@ -99,3 +106,17 @@ post '/report/:type' do
   end
   halt 202,task_uri
 end
+
+
+post '/report/:type/:id' do
+  perform do |rs|
+   #QMRF-STUB
+    if params[:type] == Reports::ReportFactory::RT_QMRF
+      #raise Reports::BadRequest.new("only 'application/qmrf-xml' provided so far") if request.content_type != "application/qmrf-xml"
+      input = request.env["rack.input"].read
+      "save qmrf would have been successfull, received data with "+input.to_s.size.to_s+" characters, this is just a stub, changes discarded"
+    else
+      "operation not supported yet"
+    end
+  end
+end
diff --git a/report/report_factory.rb b/report/report_factory.rb
index f62803d..646ecfd 100644
--- a/report/report_factory.rb
+++ b/report/report_factory.rb
@@ -17,12 +17,12 @@ VAL_ATTR_BAR_PLOT_REGR = [ :root_mean_squared_error, :mean_absolute_error, :r_sq
 #
 module Reports::ReportFactory
   
-  RT_FASTTOX = "fasttox"
   RT_VALIDATION = "validation"
   RT_CV = "crossvalidation"
   RT_ALG_COMP = "algorithm_comparison"
+  RT_QMRF = "qmrf"
   
-  REPORT_TYPES = [RT_VALIDATION, RT_CV, RT_ALG_COMP ] #,RT_FASTTOX
+  REPORT_TYPES = [RT_VALIDATION, RT_CV, RT_ALG_COMP, RT_QMRF ]
   
   # creates a report of a certain type according to the validation data in validation_set 
   #
@@ -31,8 +31,6 @@ module Reports::ReportFactory
   #
   def self.create_report(type, validation_set)
     case type
-    when RT_FASTTOX
-      raise "not yet implemented"
     when RT_VALIDATION
       create_report_validation(validation_set)
     when RT_CV
@@ -40,7 +38,7 @@ module Reports::ReportFactory
     when RT_ALG_COMP
       create_report_compare_algorithms(validation_set)
     else
-      raise "unknown report type"
+      raise "unknown report type "+type.to_s
     end
   end
   
diff --git a/report/report_persistance.rb b/report/report_persistance.rb
index a06dba8..46a014e 100644
--- a/report/report_persistance.rb
+++ b/report/report_persistance.rb
@@ -1,4 +1,6 @@
 
+REPORT_DIR = File.join(Dir.pwd,'/reports')
+
 # = Reports::ReportPersistance
 #
 # service that stores reports (Reports::ReportConent), and provides access in various formats
@@ -68,10 +70,9 @@ class Reports::FileReportPersistance < Reports::ReportPersistance
   
   def initialize()
     raise "pls specify report-directory (:reports -> :report_dir) in config file" unless @@config[:reports] and @@config[:reports][:report_dir]
-    @report_dir = @@config[:reports][:report_dir]
-    FileUtils.mkdir @report_dir.to_s unless File.directory?(@report_dir)
-    raise "report cannot be found nor created" unless File.directory?(@report_dir)
-    LOGGER.debug "reports are stored in "+@report_dir.to_s 
+    FileUtils.mkdir REPORT_DIR unless File.directory?(REPORT_DIR)
+    raise "report cannot be found nor created" unless File.directory?(REPORT_DIR)
+    LOGGER.debug "reports are stored in "+REPORT_DIR 
   end
   
   def list_reports(type, filter_params=nil)
@@ -165,7 +166,7 @@ class Reports::FileReportPersistance < Reports::ReportPersistance
   end
   
   def type_directory(type)
-    dir = @report_dir+"/"+type
+    dir = REPORT_DIR+"/"+type
     FileUtils.mkdir dir.to_s unless (File.directory?(dir))
     return dir
   end
@@ -230,6 +231,9 @@ module Reports
     end
     
     def list_reports(type, filter_params=nil)
+      #QMRF-STUB
+      return "1" if type == ReportFactory::RT_QMRF
+      
       filter_params = {} unless filter_params
       filter_params.each{ |k,v| raise Reports::BadRequest.new("no report-attribute: "+k.to_s) unless ReportData.column_names.include?(k.gsub(/_like$/,"")) }
       filter_params[:report_type] = type
diff --git a/report/report_test.rb b/report/report_test.rb
index ff4e3db..1c838bf 100644
--- a/report/report_test.rb
+++ b/report/report_test.rb
@@ -16,9 +16,15 @@ class Reports::ApplicationTest < Test::Unit::TestCase
   end
   
   def test_nothing
-  
-    get "/report/validation/1",nil,'HTTP_ACCEPT' => "application/rdf+xml"#"application/x-yaml"     
-    puts last_response.body.to_s
+
+      file = File.new("qmrf-report.xml")
+      raise "File not found: "+file.path.to_s unless File.exist?(file.path)
+      data = File.read(file.path)
+      puts  OpenTox::RestClientWrapper.post("http://localhost/validation/report/qmrf/1",{:content_type => "application/qmrf-xml"},data).to_s.chomp
+
+    #get "/report/qmrf/1",nil,'HTTP_ACCEPT' => "application/qmrf-xml"#"application/rdf+xml"#"application/x-yaml"     
+    #get "/report/validation/1",nil,'HTTP_ACCEPT' => "application/rdf+xml"#"application/x-yaml"     
+    #puts last_response.body.to_s
     
     #Reports::XMLReport.generate_demo_xml_report.write_to
     #raise "stop"
diff --git a/report/validation_data.rb b/report/validation_data.rb
index d87e491..0a25e87 100644
--- a/report/validation_data.rb
+++ b/report/validation_data.rb
@@ -19,7 +19,13 @@ end
 class Object
   
   def to_nice_s
-    return "%.2f" % self if is_a?(Float)
+    if is_a?(Float)
+      if self>0.01
+        return "%.2f" % self
+      else
+        return self.to_s
+      end
+    end
     return collect{ |i| i.to_nice_s  }.join(", ") if is_a?(Array)
     return collect{ |i,j| i.to_nice_s+": "+j.to_nice_s  }.join(", ") if is_a?(Hash)
     return to_s
diff --git a/test/test_examples.rb b/test/test_examples.rb
index beeaa30..bbe6ddd 100644
--- a/test/test_examples.rb
+++ b/test/test_examples.rb
@@ -9,6 +9,53 @@ end
 
 module ValidationExamples
   
+  class IrisCrossvalidation < CrossValidation
+    def initialize
+      @dataset_file = File.new("data/IRIS_unitrisk.yaml","r")
+      @prediction_feature = "http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk"
+      @num_folds = 10
+    end
+  end
+  
+  class MajorityIrisCrossvalidation < IrisCrossvalidation
+    def initialize
+      @algorithm_uri = File.join(@@config[:services]["opentox-majority"],"/regr/algorithm")
+      super
+    end
+  end
+
+  class LazarIrisCrossvalidation < IrisCrossvalidation
+    def initialize
+      @algorithm_uri = File.join(@@config[:services]["opentox-algorithm"],"lazar")
+      @algorithm_params = "feature_generation_uri="+File.join(@@config[:services]["opentox-algorithm"],"fminer")
+      super
+    end
+  end
+  
+  ########################################################################################################  
+  
+  class IrisSplit < SplitTestValidation
+    def initialize
+      @dataset_file = File.new("data/IRIS_unitrisk.yaml","r")
+      @prediction_feature = "http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk"
+    end
+  end
+  
+  class LazarIrisSplit < IrisSplit
+    def initialize
+      @algorithm_uri = File.join(@@config[:services]["opentox-algorithm"],"lazar")
+      @algorithm_params = "feature_generation_uri="+File.join(@@config[:services]["opentox-algorithm"],"fminer")
+      super
+    end
+  end
+  
+  class MajorityIrisSplit < IrisSplit
+    def initialize
+      @algorithm_uri = File.join(@@config[:services]["opentox-majority"],"/regr/algorithm")
+      super
+    end
+  end
+  
   ########################################################################################################
   
   class HamsterSplit < SplitTestValidation
@@ -86,21 +133,21 @@ module ValidationExamples
   
   ########################################################################################################  
 
-  class ISTHamsterCrossvalidationInsilico < CrossValidation
+  class ISTHamsterCrossvalidation < CrossValidation
     def initialize
       @dataset_uri = "http://webservices.in-silico.ch/dataset/108"
       @prediction_feature = "http://toxcreate.org/feature#Hamster%20Carcinogenicity%20(DSSTOX/CPDB)"
     end
   end
   
-  class MajorityISTHamsterCrossvalidation < ISTHamsterCrossvalidationInsilico
+  class MajorityISTHamsterCrossvalidation < ISTHamsterCrossvalidation
     def initialize
       @algorithm_uri = File.join(@@config[:services]["opentox-majority"],"/class/algorithm")
       super
     end
   end
   
-  class LazarISTHamsterCrossvalidation < ISTHamsterCrossvalidationInsilico
+  class LazarISTHamsterCrossvalidation < ISTHamsterCrossvalidation
     def initialize
       @algorithm_uri = File.join(@@config[:services]["opentox-algorithm"],"lazar")
       @algorithm_params = "feature_generation_uri="+File.join(@@config[:services]["opentox-algorithm"],"fminer")
@@ -108,14 +155,47 @@ module ValidationExamples
     end
   end
   
-  class ISTLazarISTHamsterCrossvalidation < ISTHamsterCrossvalidationInsilico
+  class ISTLazarISTHamsterCrossvalidation < ISTHamsterCrossvalidation
     def initialize
       @algorithm_uri = "http://webservices.in-silico.ch/algorithm/lazar"
       @algorithm_params = "feature_generation_uri=http://webservices.in-silico.ch/algorithm/fminer"
       super
     end
   end
+  
+  ########################################################################################################  
+
+  class ISTIrisCrossvalidation < CrossValidation
+    def initialize
+      @dataset_uri = "http://ot-dev.in-silico.ch/dataset/39"
+      @prediction_feature = "http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk"
+    end
+  end
+  
+  class ISTLazarISTIrisCrossvalidation < ISTIrisCrossvalidation
+    def initialize
+      @algorithm_uri = "http://ot-dev.in-silico.ch/algorithm/lazar"
+      @algorithm_params = "feature_generation_uri=http://ot-dev.in-silico.ch/algorithm/fminer"
+      super
+    end
+  end
+  
+    ########################################################################################################  
 
+  class ISTEpaCrossvalidation < CrossValidation
+    def initialize
+      @dataset_uri = "http://ot-dev.in-silico.ch/dataset/69"
+      @prediction_feature = "http://ot-dev.in-silico.ch/toxcreate/feature#EPA%20FHM"
+    end
+  end
+  
+  class ISTLazarISTEpaCrossvalidation < ISTEpaCrossvalidation
+    def initialize
+      @algorithm_uri = "http://ot-dev.in-silico.ch/algorithm/lazar"
+      @algorithm_params = "feature_generation_uri=http://ot-dev.in-silico.ch/algorithm/fminer"
+      super
+    end
+  end
   
   ########################################################################################################
   
@@ -192,6 +272,15 @@ module ValidationExamples
       "6b" => [ MLR_NTUA_CacoTrainingTest ],
       "6c" => [ MLR_NTUA2_CacoTrainingTest ],
       "6d" => [ MajorityCacoTrainingTest ],
+      
+      "7a" =>  [ LazarIrisSplit ],
+      "7b" =>  [ MajorityIrisSplit ],
+      
+      "8b" => [ MajorityIrisCrossvalidation ],
+      
+      "9a" => [ ISTLazarISTIrisCrossvalidation ],
+      
+      "10a" => [ ISTLazarISTEpaCrossvalidation ],
     }
   
   def self.list
diff --git a/test/test_examples_util.rb b/test/test_examples_util.rb
index 582b814..09f7d6c 100644
--- a/test/test_examples_util.rb
+++ b/test/test_examples_util.rb
@@ -114,11 +114,15 @@ module ValidationExamples
         assert_int_equal(predictions, num_instances-num_unpredicted)
       else
         regr_stats = val["regression_statistics".to_sym]
-        assert regr_stats!=nil
+        assert_not_nil regr_stats
       end
     end
     
-    private 
+    private
+    def self.assert_not_nil(val,msg_suffix=nil)
+      raise msg_suffix.to_s+" is nil" if val==nil
+    end
+    
     def self.assert_int_equal(val1,val2,msg_suffix=nil)
       raise msg_suffix.to_s+" not equal: "+val1.to_s+" != "+val2.to_s unless val1==val2
     end
diff --git a/validation/validation_application.rb b/validation/validation_application.rb
index cadfa43..a43a2a6 100644
--- a/validation/validation_application.rb
+++ b/validation/validation_application.rb
@@ -1,5 +1,5 @@
 
-[ 'rubygems', 'sinatra', 'sinatra/url_for', 'opentox-ruby-api-wrapper', 'logger', 'active_record', 'ar-extensions' ].each do |lib|
+[ 'rubygems', 'sinatra', 'sinatra/url_for', 'active_record', 'ar-extensions', 'opentox-ruby-api-wrapper' ].each do |lib|
   require lib
 end
 
@@ -200,16 +200,28 @@ post '/plain_training_test_split' do
     result[:training_dataset_uri]+"\n"+result[:test_dataset_uri]+"\n"
 end
 
-post '/create_validation' do
+post '/validate_datasets' do
   content_type "text/uri-list"
   task_uri = OpenTox::Task.as_task do
-    LOGGER.info "creating validation "+params.inspect
+    LOGGER.info "validating values "+params.inspect
     halt 400, "test_dataset_uri missing" unless params[:test_dataset_uri]
     halt 400, "prediction_datset_uri missing" unless params[:prediction_dataset_uri]
-    halt 400, "model_uri missing" unless params[:model_uri]
     
-    v = Validation::Validation.new params
-    v.compute_validation_stats()
+    if params[:model_uri]
+      v = Validation::Validation.new params
+      v.compute_validation_stats_with_model()
+    else
+      halt 400, "please specify 'model_uri' or 'prediction_feature'" unless params[:prediction_feature]
+      halt 400, "please specify 'model_uri' or 'predicted_feature'" unless params[:predicted_feature]
+      halt 400, "please specify 'model_uri' or set either 'classification' or 'regression' flag" unless 
+            params[:classification] or params[:regression]
+      
+      predicted_feature = params.delete("predicted_feature")
+      clazz = params.delete("classification")!=nil
+      regr = params.delete("regression")!=nil
+      v = Validation::Validation.new params            
+      v.compute_validation_stats((clazz and !regr),predicted_feature)
+    end
     content_type "text/uri-list"
     v.validation_uri
   end
diff --git a/validation/validation_format.rb b/validation/validation_format.rb
index 79526a9..a172f8a 100644
--- a/validation/validation_format.rb
+++ b/validation/validation_format.rb
@@ -74,16 +74,10 @@ module Validation
     
     LITERALS = [ :created_at, :real_runtime, :num_instances, :num_without_class,
                    :percent_without_class, :num_unpredicted, :percent_unpredicted, 
-                   :crossvalidation_fold, #:crossvalidation_id, 
-                   :num_correct, :num_incorrect, :percent_correct, :percent_incorrect,
-                   :area_under_roc, :false_negative_rate, :false_positive_rate,
-                   :f_measure, :num_false_positives, :num_false_negatives, 
-                   :num_true_positives, :num_true_negatives, :precision, 
-                   :recall, :true_negative_rate, :true_positive_rate,
-                   :confusion_matrix_value, :weighted_area_under_roc, 
-                   :target_variance_actual, :root_mean_squared_error,
-                   :target_variance_predicted, :mean_absolute_error, :r_square, :class_value,
-                   :confusion_matrix_actual, :confusion_matrix_predicted ]
+                   :crossvalidation_fold ] + 
+                (Lib::VAL_CLASS_PROPS - [ :confusion_matrix ]) + Lib::VAL_REGR_PROPS +
+                [ :class_value, :confusion_matrix_value,
+                  :confusion_matrix_actual, :confusion_matrix_predicted ]
                    
     LITERAL_NAMES = {:created_at => OT["date"] }
                 
diff --git a/validation/validation_service.rb b/validation/validation_service.rb
index 96fd84a..cfbb681 100644
--- a/validation/validation_service.rb
+++ b/validation/validation_service.rb
@@ -39,10 +39,10 @@ module Validation
       $sinatra.halt 500,"do not set id manually" if params[:id]
       $sinatra.halt 500,"do not set uri manually" if params[:validation_uri]
       super params
-      self.save
+      self.save!
       raise "internal error, validation-id not set "+to_yaml if self.id==nil
       self.attributes = { :validation_uri => $sinatra.url_for("/"+self.id.to_s, :full).to_s }
-      self.save
+      self.save!
     end
     
     # deletes a validation
@@ -79,7 +79,7 @@ module Validation
       model = OpenTox::Model::PredictionModel.build(algorithm_uri, params)
       $sinatra.halt 500,"model building failed" unless model
       self.attributes = { :model_uri => model.uri }
-      self.save
+      self.save!
       
       $sinatra.halt 500,"error after building model: model.dependent_variable != validation.prediciton_feature ("+
         model.dependentVariables.to_s+" != "+self.prediction_feature+")" if self.prediction_feature!=model.dependentVariables
@@ -98,7 +98,7 @@ module Validation
       
       unless self.algorithm_uri
         self.attributes = { :algorithm_uri => model.algorithm }
-        self.save
+        self.save!
       end
       
       if self.prediction_feature
@@ -107,7 +107,7 @@ module Validation
       else
         $sinatra.halt 400, "model has no dependentVariables specified, please give prediction feature for model validation" unless model.dependentVariables
         self.attributes = { :prediction_feature => model.dependentVariables }
-        self.save
+        self.save!
       end
       
       prediction_dataset_uri = ""
@@ -116,24 +116,30 @@ module Validation
       end
       self.attributes = { :prediction_dataset_uri => prediction_dataset_uri,
              :real_runtime => benchmark.real }
-      self.save
+      self.save!
       
-      compute_validation_stats(model)
+      compute_validation_stats_with_model( model )
     end
-    
-    def compute_validation_stats(model = nil)
       
-      model = OpenTox::Model::PredictionModel.find(self.model_uri) unless model
+    def compute_validation_stats_with_model( model=nil )
+      
+      model = OpenTox::Model::PredictionModel.find(self.model_uri) if model==nil and self.model_uri
       $sinatra.halt 400, "model not found: "+self.model_uri.to_s unless model
+      prediction_feature = self.prediction_feature ? nil : model.dependentVariables
+      algorithm_uri = self.algorithm_uri ? nil : model.algorithm
+      compute_validation_stats( model.classification?, model.predictedVariables, prediction_feature, algorithm_uri )
+    end
       
-      self.attributes = { :prediction_feature => model.dependentVariables } unless self.prediction_feature 
-      self.attributes = { :algorithm_uri => model.algorithm } unless self.algorithm_uri
-      self.save
+    def compute_validation_stats( classification, predicted_feature, prediction_feature=nil, algorithm_uri=nil)
+      
+      self.attributes = { :prediction_feature => prediction_feature } if self.prediction_feature==nil && prediction_feature
+      self.attributes = { :algorithm_uri => algorithm_uri } if self.algorithm_uri==nil && algorithm_uri
+      self.save!
       
       LOGGER.debug "computing prediction stats"
-      prediction = Lib::OTPredictions.new( model.classification?, 
+      prediction = Lib::OTPredictions.new( classification, 
         self.test_dataset_uri, self.test_target_dataset_uri, self.prediction_feature, 
-        self.prediction_dataset_uri, model.predictedVariables )
+        self.prediction_dataset_uri, predicted_feature )
       if prediction.classification?
         self.attributes = { :classification_statistics => prediction.compute_stats }
       else
@@ -145,7 +151,7 @@ module Validation
              :percent_without_class => prediction.percent_without_class,
              :num_unpredicted => prediction.num_unpredicted,
              :percent_unpredicted => prediction.percent_unpredicted }
-      self.save
+      self.save!
     end
   end
   
@@ -161,10 +167,10 @@ module Validation
       params[:random_seed] = 1 if params[:random_seed]==nil
       params[:stratified] = false if params[:stratified]==nil
       super params
-      self.save
+      self.save!
       raise "internal error, crossvalidation-id not set" if self.id==nil
       self.attributes = { :crossvalidation_uri => $sinatra.url_for("/crossvalidation/"+self.id.to_s, :full) }
-      self.save
+      self.save!
     end
     
     # deletes a crossvalidation, all validations are deleted as well
@@ -185,8 +191,9 @@ module Validation
     def perform_cv ( algorithm_params=nil )
       
       LOGGER.debug "perform cv validations"
-      Validation.find( :all, :conditions => { :crossvalidation_id => id } ).each do |v|
-        v.validate_algorithm( algorithm_params )
+      @tmp_validations.each do | val |
+        validation = Validation.new val
+        validation.validate_algorithm( algorithm_params )
         #break
       end
     end
@@ -274,6 +281,8 @@ module Validation
       
       test_features = orig_dataset.features.dclone - [prediction_feature]
       
+      @tmp_validations = []
+      
       (1..self.num_folds).each do |n|
         
         datasetname = 'cv'+self.id.to_s +
@@ -305,12 +314,13 @@ module Validation
         LOGGER.debug "test set:     "+datasetname+"_test, compounds: "+test_compounds.size.to_s
         test_dataset_uri = orig_dataset.create_new_dataset( test_compounds, test_features, datasetname + '_test', source )
       
-        validation = Validation.new :training_dataset_uri => train_dataset_uri, 
-                                    :test_dataset_uri => test_dataset_uri,
-                                    :test_target_dataset_uri => self.dataset_uri,
-                                    :crossvalidation_id => self.id, :crossvalidation_fold => n,
-                                    :prediction_feature => prediction_feature,
-                                    :algorithm_uri => self.algorithm_uri
+        tmp_validation = { :training_dataset_uri => train_dataset_uri, 
+                           :test_dataset_uri => test_dataset_uri,
+                           :test_target_dataset_uri => self.dataset_uri,
+                           :crossvalidation_id => self.id, :crossvalidation_fold => n,
+                           :prediction_feature => prediction_feature,
+                           :algorithm_uri => self.algorithm_uri }
+        @tmp_validations << tmp_validation
       end
     end
   end
diff --git a/validation/validation_test.rb b/validation/validation_test.rb
index ce53c99..cbaa84b 100644
--- a/validation/validation_test.rb
+++ b/validation/validation_test.rb
@@ -1,4 +1,3 @@
-require "logger"
 require "uri"
 require "yaml"
 ENV['RACK_ENV'] = 'test'
@@ -7,16 +6,20 @@ require 'test/unit'
 require 'rack/test'
 require 'lib/test_util.rb'
 require 'test/test_examples.rb'
+
 LOGGER = MyLogger.new(STDOUT)
 LOGGER.datetime_format = "%Y-%m-%d %H:%M:%S "
+LOGGER.formatter = Logger::Formatter.new
+
 
 class ValidationTest < Test::Unit::TestCase
   include Rack::Test::Methods
   include Lib::TestUtil
   
   def test_it
-    #$test_case = self
+    $test_case = self
 
+    #get "/crossvalidation/4/statistics"
 #    post "",:model_uri=>"http://localhost/model/1",:test_dataset_uri=>"http://localhost/dataset/3",
 #      :test_target_dataset_uri=>"http://localhost/dataset/1"
 
@@ -26,13 +29,26 @@ class ValidationTest < Test::Unit::TestCase
 #    post "/test_validation",:select=>"6d" #,:report=>"yes,please"
 #    puts last_response.body
     
-    #run_test("1b") #, "http://localhost/validation/321")
-    #run_test("3b", "http://localhost/validation/crossvalidation/1")
+#    post "/validate_datasets",{
+#      :test_dataset_uri=>"http://localhost/dataset/204",
+#      :prediction_dataset_uri=>"http://localhost/dataset/206",
+#      :test_target_dataset_uri=>"http://localhost/dataset/202",
+#      :prediction_feature=>"http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk",
+#      :predicted_feature=>"http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk_lazar_regression",
+#      :regression=>"true"}
+#      #:classification=>"true"}
+#    puts last_response.body
+    
+    run_test("3b" ) #, "http://localhost/validation/826") #,"http://localhost/validation/report/validation/36") #, "http://localhost/validation/321")
+    
+    #run_test("7a") #,"http://localhost/validation/crossvalidation/10") #, "http://localhost/validation/321")
+    
+    #run_test("8b", "http://localhost/validation/crossvalidation/4")
  
     #puts Nightly.build_nightly("1")
     
     #prepare_examples
-    do_test_examples # USES CURL, DO NOT FORGET TO RESTART VALIDATION SERVICE
+    #do_test_examples # USES CURL, DO NOT FORGET TO RESTART VALIDATION SERVICE
   end
 
   def app