1 files changed, 98 insertions, 0 deletions
diff --git a/cv/data/utils/check_datasets_inchi_equality.rb b/cv/data/utils/check_datasets_inchi_equality.rb
new file mode 100644
index 0000000..75d6558
--- /dev/null
+++ b/cv/data/utils/check_datasets_inchi_equality.rb
@@ -0,0 +1,98 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'yaml'
+
+@subjectid = nil
+
+
+
+def check_ds(t_ds_uri, f_ds_uri)
+  puts t_ds_uri
+  puts f_ds_uri
+
+  regression_training_dataset = OpenTox::Dataset.find(t_ds_uri, @subjectid)
+  regression_feature_dataset = OpenTox::Dataset.find(f_ds_uri, @subjectid)
+
+  train_ds = regression_training_dataset.data_entries.keys
+  train_cmds = regression_training_dataset.compounds
+  feature_ds = regression_feature_dataset.data_entries.keys
+  feature_cmds = regression_feature_dataset.compounds
+
+  puts "----- Check activity inchi -----"
+  match=0
+  mismatch=0
+  train_ds.each { |i| 
+    if feature_ds.include?(i)
+      match = match + 1
+    else
+      mismatch = mismatch + 1
+    end
+  }
+  if  mismatch > 0
+    puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+    puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+  else
+    puts "All training compounds represented in feature dataset." unless mismatch > 0
+    puts "match: #{match};    mismatch: #{mismatch}"
+    puts "OK!!!"
+  end
+  
+  train_ds.sort!          
+  feature_ds.sort!        
+                          
+  if train_ds == feature_ds
+    puts "train_ds == feature_ds"
+  else                    
+    a = train_ds - feature_ds
+    #puts "d: '#{a}'"
+    puts "train_ds: " + train_ds.size.to_s + ";     feature_ds: "+ feature_ds.size.to_s
+    puts "train_ds =NOT feature_ds"
+  end
+
+
+
+  puts "----- Check compound inchi -----"
+  match=0
+  mismatch=0
+  train_cmds.each { |i|
+    if feature_cmds.include?(i)
+      match = match + 1
+    else
+      mismatch = mismatch + 1
+    end
+  }
+  if  mismatch > 0
+    puts "NOT all training compounds represented in feature dataset!!!" unless mismatch > 0
+    puts "match: #{match}; and mismatch: !!!!!#{mismatch}!!!!!"
+  else
+    puts "All training compounds represented in feature dataset." unless mismatch > 0
+    puts "match: #{match};    mismatch: #{mismatch}"
+    puts "OK!!!"
+  end
+
+
+
+  feature_cmds.sort!      
+  train_cmds.sort!        
+
+  if train_cmds == feature_cmds
+    puts "train_cmds == feature_cmds"
+  else
+    b = train_cmds - feature_cmds
+    #puts "d: '#{b}'"
+    puts "train_cmds: " + train_cmds.size.to_s + ";     feature_cmds: " + feature_cmds.size.to_s
+    puts "train_cmds =NOT feature_cmds"
+  end 
+  puts
+end
+
+
+
+
+ds = YAML::load_file("../datasets.yaml")
+ds.keys.each { |dataset|
+  ds[dataset].keys.each { |pc|
+    puts pc
+    check_ds(ds[dataset]["dataset"], ds[dataset][pc])
+  }
+}