RubyGems - opentox-client - Versions diffs - 0.0.1pre - Mend

opentox-client 0.0.1pre

Files changed (41) hide show

data/.gitignore +4 -0
data/Gemfile +2 -0
data/LICENSE +674 -0
data/README.markdown +17 -0
data/Rakefile +11 -0
data/lib/algorithm.rb +15 -0
data/lib/authorization.rb +392 -0
data/lib/compound.rb +170 -0
data/lib/dataset.rb +318 -0
data/lib/error.rb +106 -0
data/lib/model.rb +14 -0
data/lib/opentox-client.rb +32 -0
data/lib/opentox.rb +145 -0
data/lib/otlogger.rb +45 -0
data/lib/overwrite.rb +90 -0
data/lib/policy.rb +261 -0
data/lib/rest-client-wrapper.rb +47 -0
data/lib/task.rb +123 -0
data/lib/templates/default_guest_policy.xml +53 -0
data/lib/templates/default_policy.xml +53 -0
data/opentox-client.gemspec +27 -0
data/test/compound.rb +52 -0
data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
data/test/data/EPAFHM.csv +618 -0
data/test/data/EPAFHM.mini.csv +21 -0
data/test/data/ISSCAN-multi.csv +59 -0
data/test/data/cpdb_100.csv +101 -0
data/test/data/hamster_carcinogenicity.csv +86 -0
data/test/data/hamster_carcinogenicity.mini.csv +11 -0
data/test/data/hamster_carcinogenicity.sdf +2805 -0
data/test/data/hamster_carcinogenicity.xls +0 -0
data/test/data/hamster_carcinogenicity.yaml +352 -0
data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
data/test/data/kazius.csv +4069 -0
data/test/data/multi_cell_call.csv +1067 -0
data/test/data/multicolumn.csv +5 -0
data/test/dataset.rb +53 -0
data/test/error.rb +35 -0
data/test/feature.rb +36 -0
data/test/task.rb +85 -0
metadata +144 -0

data/test/data/hamster_carcinogenicity.xls ADDED Viewed

Binary file

data/test/data/hamster_carcinogenicity.yaml ADDED Viewed

@@ -0,0 +1,352 @@
+--- !ruby/object:OpenTox::Dataset
+compounds:
+- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
+- http://localhost/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)
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
+- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
+- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
+- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
+- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
+- http://localhost/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://localhost/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://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
+- http://localhost/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://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
+- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)
+- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)
+- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
+- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
+- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
+- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
+- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
+- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
+- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
+- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
+- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
+- http://localhost/compound/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)
+- http://localhost/compound/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)
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
+- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
+- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
+- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
+- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
+- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)
+- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
+- http://localhost/compound/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)
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/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
+- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
+- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
+- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
+- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
+- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
+- http://localhost/compound/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)
+- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
+- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
+data_entries:
+  http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/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):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/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:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - false
+  http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9):
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+  http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3:
+    http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    - true
+features:
+  http://localhost/dataset/1/feature/hamster_carcinogenicity:
+    http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+    http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+metadata:
+  http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+  http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+  http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1
+uri: http://localhost/dataset/1

data/test/data/hamster_carcinogenicity_with_errors.csv ADDED Viewed

@@ -0,0 +1,88 @@
+SMILES,Hamster Carcinogenicity
+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
+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,
+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,
+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
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1
+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,TRUE
+O=C(C(=C)C)OC,0
+CNN,1
+O=C(C1=CC=CN=C1)CCCN(N=O)C,NA
+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
+stupid error,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
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