before new batch

17 files changed, 646 insertions, 808 deletions

diff --git a/Gemfile b/Gemfile
index c86c89a..7b443e3 100644
--- a/Gemfile
+++ b/Gemfile
@@ -1,6 +1,8 @@
 source "https://rubygems.org"
 gemspec
 gem "lazar", :path => "../lazar"
+gem "toxtree", :path => "../toxtree"
+gem "kazius-alerts", :path => "../kazius-alerts"
 gem "gem-path"
 gem "sinatra"
 gem "sinatra-reloader"
diff --git a/VERSION b/VERSION
index ec63514..f599e28 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-9
+10
diff --git a/application.rb b/application.rb
index eefd833..70eecb5 100644
--- a/application.rb
+++ b/application.rb
@@ -1,38 +1,61 @@
-#require_relative 'helper.rb'
-require 'rdiscount'
 include OpenTox
 
-configure :development do
+
+configure :production do
   $logger = Logger.new(STDOUT)
+  enable :reloader
 end
 
-helpers do
-  class Numeric
-    def percent_of(n)
-      self.to_f / n.to_f * 100.0
-    end
-  end
-
+configure :development do
+  $logger = Logger.new(STDOUT)
+  enable :reloader
 end
 
 before do
   @version = File.read("VERSION").chomp
 end
 
+not_found do
+  redirect to('/predict')
+end
+
+error do
+  @error = request.env['sinatra.error']
+  haml :error
+end
+
+helpers do
+  def embedded_svg image, options={}
+    doc = Nokogiri::HTML::DocumentFragment.parse image
+    svg = doc.at_css 'svg'
+    title = doc.at_css 'title'
+    if options[:class].present?
+      svg['class'] = options[:class]
+    end
+    if options[:title].present?
+      title.children.remove
+      text_node = Nokogiri::XML::Text.new(options[:title], doc)
+      title.add_child(text_node)
+    end
+    doc.to_html.html_safe
+  end
+end
+
 get '/?' do
   redirect to('/predict') 
 end
 
 get '/predict/?' do
-  @models = OpenTox::Model::Prediction.all
+  @models = Model::Validation.all
   @models = @models.delete_if{|m| m.model.name =~ /\b(Net cell association)\b/}
   @endpoints = @models.collect{|m| m.endpoint}.sort.uniq
+  @endpoints << "Oral toxicity (Cramer rules)"
   @models.count <= 0 ? (haml :info) : (haml :predict)
 end
 
 get '/predict/modeldetails/:model' do
-  model = OpenTox::Model::Prediction.find params[:model]
-  crossvalidations = OpenTox::Validation::RepeatedCrossValidation.find(model.repeated_crossvalidation_id).crossvalidations
+  model = Model::Validation.find params[:model]
+  crossvalidations = Validation::RepeatedCrossValidation.find(model.repeated_crossvalidation_id).crossvalidations
 
   return haml :model_details, :layout=> false, :locals => {:model => model, :crossvalidations => crossvalidations}
 end
@@ -48,43 +71,10 @@ get '/predict/dataset/:name' do
   csv
 end
 
-get '/predict/?:csv?' do
+get '/predict/:tmppath/:filename/?' do
   response['Content-Type'] = "text/csv"
-  @csv = "\"Compound\",\"Endpoint\",\"Type\",\"Prediction\",\"95% Prediction interval\"\n"
-  @@batch.each do |key, values|
-    compound = key
-    smiles = compound.smiles
-    values.each do |array|
-      model = array[0]
-      type = model.model.class.to_s.match("Classification") ? "Classification" : "Regression"
-      prediction = array[1]
-      endpoint = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
-      if prediction[:confidence] == "measured"
-        if prediction[:value].is_a?(Array)
-          prediction[:value].each do |value|
-            pred = value.numeric? ? "#{value} (#{model.unit}), #{compound.mmol_to_mg(value.delog10)} #{(model.unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : value
-            int = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
-            interval = (int.nil? ? "--" : "#{int[1].delog10} - #{int[0].delog10} (#{model.unit})")
-            @csv += "\"#{smiles}\",\"#{endpoint}\",\"#{type}\",\"#{pred}\",\"#{interval}\"\n"
-          end
-        else
-          pred = prediction[:value].numeric? ? "#{prediction[:value]} (#{model.unit}), #{compound.mmol_to_mg(prediction[:value].delog10)} #{(model.unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
-          confidence = "measured activity"
-        end
-      elsif prediction[:neighbors].size > 0
-        type = model.model.class.to_s.match("Classification") ? "Classification" : "Regression"
-        pred = prediction[:value].numeric? ? "#{prediction[:value].delog10} (#{model.unit}), #{compound.mmol_to_mg(prediction[:value].delog10)} #{(model.unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
-        int = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
-        interval = (int.nil? ? "--" : "#{int[1].delog10} - #{int[0].delog10} (#{model.unit})")
-      else
-        type = ""
-        pred = "Not enough similar compounds in training dataset."
-        interval = ""
-      end
-      @csv += "\"#{smiles}\",\"#{endpoint}\",\"#{type}\",\"#{pred}\",\"#{interval}\"\n" unless prediction[:value].is_a?(Array)
-    end
-  end
-  @csv
+  path = "/tmp/#{params[:tmppath]}"
+  send_file path, :filename => "lazar_batch_prediction_#{params[:filename]}", :type => "text/csv", :disposition => "attachment"
 end
 
 post '/predict/?' do
@@ -92,66 +82,196 @@ post '/predict/?' do
   # process batch prediction
   if !params[:fileselect].blank?
     if params[:fileselect][:filename] !~ /\.csv$/
-      @error_report = "Please submit a csv file."
-      return haml :error
+      bad_request_error "Please submit a csv file."
     end
     File.open('tmp/' + params[:fileselect][:filename], "w") do |f|
       f.write(params[:fileselect][:tempfile].read)
     end
     @filename = params[:fileselect][:filename]
     begin
-      input = OpenTox::Dataset.from_csv_file File.join("tmp", params[:fileselect][:filename]), true
+      input = Dataset.from_csv_file File.join("tmp", params[:fileselect][:filename]), true
       if input.class == OpenTox::Dataset
-        dataset = OpenTox::Dataset.find input
+        dataset = Dataset.find input
       else
-        @error_report = "Could not serialize file '#{@filename}' ."
-        return haml :error
+        bad_request_error "Could not serialize file '#{@filename}'."
       end
     rescue
-      @error_report = "Could not serialize file '#{@filename}' ."
-      return haml :error
+      bad_request_error "Could not serialize file '#{@filename}'."
     end
     @compounds = dataset.compounds
     if @compounds.size == 0
-      @error_report = dataset[:warnings]
+      message = dataset[:warnings]
       dataset.delete
-      return haml :error
+      bad_request_error message
     end
+
+    # for csv export
     @batch = {}
-    @compounds.each do |compound|
-      @batch[compound] = []
-      params[:selection].keys.each do |model_id|
-        model = Model::Prediction.find model_id
+    # for haml table
+    @view = {}
+
+    @compounds.each{|c| @view[c] = []}
+    params[:selection].keys.each do |model_id|
+      model = Model::Validation.find model_id
+      @batch[model] = []
+      @compounds.each_with_index do |compound,idx|
         prediction = model.predict(compound)
-        @batch[compound] << [model, prediction]
+        @batch[model] << [compound, prediction]
+        @view[compound] << [model,prediction]
       end
     end
-    @@batch = @batch
+
+    @csvhash = {}
     @warnings = dataset[:warnings]
+    dupEntries = {}
+    delEntries = ""
+    
+    # split duplicates and deleted entries
+    @warnings.each do |w|
+      substring = w.match(/line .* of/)
+      unless substring.nil?
+        delEntries += "\"#{w.sub(/\b(tmp\/)\b/,"")}\"\n"
+      end
+      substring = w.match(/rows .* Entries/)
+      unless substring.nil?
+        lines = []
+        substring[0].split(",").each{|s| lines << s[/\d+/]}
+        lines.shift
+        lines.each{|l| dupEntries[l.to_i] = w.split(".").first}
+      end
+    end
+
+    @batch.each_with_index do |hash, idx|
+      @csvhash[idx] = ""
+      model = hash[0]
+      # create header
+      if model.regression?
+        predAunit = "(#{model.unit})"
+        predBunit = "(#{model.unit =~ /mmol\/L/ ? "(mol/L)" : "(mg/kg_bw/day)"})"
+        @csvhash[idx] = "\"ID\",\"Endpoint\",\"Type\",\"Unique SMILES\",\"Prediction #{predAunit}\",\"Prediction #{predBunit}\",\"95% Prediction interval (low) #{predAunit}\",\"95% Prediction interval (high) #{predAunit}\",\"95% Prediction interval (low) #{predBunit}\",\"95% Prediction interval (high) #{predBunit}\",\"inApplicabilityDomain\",\"inTrainningSet\",\"Note\"\n"
+      else #classification
+        av = model.prediction_feature.accept_values
+        probFirst = av[0].capitalize
+        probLast = av[1].capitalize
+        @csvhash[idx] = "\"ID\",\"Endpoint\",\"Type\",\"Unique SMILES\",\"Prediction\",\"predProbability#{probFirst}\",\"predProbability#{probLast}\",\"inApplicabilityDomain\",\"inTrainningSet\",\"Note\"\n"
+      end
+      values = hash[1]
+      dupEntries.keys.each{|k| values.insert(k-1, dupEntries[k])}.compact!
+      
+      values.each_with_index do |array, id|
+        type = (model.regression? ? "Regression" : "Classification")
+        endpoint = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
+      
+        if id == 0
+          @csvhash[idx] += delEntries unless delEntries.blank?
+        end
+        unless array.kind_of? String
+          compound = array[0]
+          prediction = array[1]
+          smiles = compound.smiles
+          
+          if prediction[:neighbors]
+            if prediction[:value]
+              pred = prediction[:value].numeric? ? "#{prediction[:value].delog10.signif(3)}" : prediction[:value]
+              predA = prediction[:value].numeric? ? "#{prediction[:value].delog10.signif(3)}" : prediction[:value]
+              predAunit = prediction[:value].numeric? ? "(#{model.unit})" : ""
+              predB = prediction[:value].numeric? ? "#{compound.mmol_to_mg(prediction[:value].delog10).signif(3)}" : prediction[:value]
+              predBunit = prediction[:value].numeric? ? "#{model.unit =~ /\b(mmol\/L)\b/ ? "(mg/L)" : "(mg/kg_bw/day)"}" : ""
+              int = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
+              intervalLow = (int.nil? ? "" : "#{int[1].delog10.signif(3)}")
+              intervalHigh = (int.nil? ? "" : "#{int[0].delog10.signif(3)}")
+              intervalLowMg = (int.nil? ? "" : "#{compound.mmol_to_mg(int[1].delog10).signif(3)}")
+              intervalHighMg = (int.nil? ? "" : "#{compound.mmol_to_mg(int[0].delog10).signif(3)}")
+              inApp = "yes"
+              inT = prediction[:info] =~ /\b(identical)\b/i ? "yes" : "no"
+              note = prediction[:warnings].join("\n") + ( prediction[:info] ? prediction[:info].sub(/\'.*\'/,"") : "\n" )
+              
+              unless prediction[:probabilities].nil?
+                av = model.prediction_feature.accept_values
+                propA = "#{prediction[:probabilities][av[0]].to_f.signif(3)}"
+                propB = "#{prediction[:probabilities][av[1]].to_f.signif(3)}"
+              end
+            else
+              # no prediction value only one neighbor
+              inApp = "no"
+              inT = prediction[:info] =~ /\b(identical)\b/i ? "yes" : "no"
+              note = prediction[:warnings].join("\n") + ( prediction[:info] ? prediction[:info].sub(/\'.*\'/,"") : "\n" )
+            end
+          else
+            # no prediction value
+            inApp = "no"
+            inT = prediction[:info] =~ /\b(identical)\b/i ? "yes" : "no"
+            note = prediction[:warnings].join("\n") + ( prediction[:info] ? prediction[:info].sub(/\'.*\'/,"") : "\n" )
+          end
+          if @warnings
+            @warnings.each do |w|
+              note += (w.split(".").first + ".") if /\b(#{Regexp.escape(smiles)})\b/ === w
+            end
+          end
+        else
+          # string note for duplicates
+          endpoint = type = smiles = pred = predA = predB = propA = propB = intervalLow = intervalHigh = intervalLowMg = intervalHighMg = inApp = inT = ""
+          note = array
+        end
+        if model.regression?
+          @csvhash[idx] += "\"#{id+1}\",\"#{endpoint}\",\"#{type}\",\"#{smiles}\",\"#{predA}\",\"#{predB}\",\"#{intervalLow}\",\"#{intervalHigh}\",\"#{intervalLowMg}\",\"#{intervalHighMg}\",\"#{inApp}\",\"#{inT}\",\"#{note.chomp}\"\n"
+        else
+          @csvhash[idx] += "\"#{id+1}\",\"#{endpoint}\",\"#{type}\",\"#{smiles}\",\"#{pred}\",\"#{propA}\",\"#{propB}\",\"#{inApp}\",\"#{inT}\",\"#{note.chomp}\"\n"
+        end
+      end
+    end
+    t = Tempfile.new
+    @csvhash.each do |model, csv|
+      t.write(csv)
+      t.write("\n")
+    end
+    t.rewind
+    @tmppath = t.path.split("/").last
+
     dataset.delete
     File.delete File.join("tmp", params[:fileselect][:filename])
     return haml :batch
   end
 
   # validate identifier input
-  # transfered input
   if !params[:identifier].blank?
     @identifier = params[:identifier]
     $logger.debug "input:#{@identifier}"
     # get compound from SMILES
     @compound = Compound.from_smiles @identifier
-    if @compound.blank?
-      @error_report = "'#{@identifier}' is not a valid SMILES string."
-      return haml :error
-    end
-
+    bad_request_error "'#{@identifier}' is not a valid SMILES string." if @compound.blank?
+    
     @models = []
     @predictions = []
+    @toxtree = false
     params[:selection].keys.each do |model_id|
-      model = Model::Prediction.find model_id
-      @models << model
-      @predictions << model.predict(@compound)
+      if model_id == "Cramer"
+        @toxtree = true
+        @predictions << [Toxtree.predict(@compound.smiles, "Cramer rules"), Toxtree.predict(@compound.smiles, "Cramer rules with extensions")]
+      else
+        model = Model::Validation.find model_id
+        @models << model
+        if model.model.name =~ /kazius/
+          sa_prediction = KaziusAlerts.predict(@compound.smiles)
+          lazar_mutagenicity = model.predict(@compound)
+          confidence = 0
+          lazar_mutagenicity_val = (lazar_mutagenicity[:value] == "non-mutagenic" ? false : true)
+          if sa_prediction[:prediction] == false && lazar_mutagenicity_val == false
+            confidence = 0.85
+          elsif sa_prediction[:prediction] == true && lazar_mutagenicity_val == true
+            confidence = 0.85 * ( 1 - sa_prediction[:error_product] )
+          elsif sa_prediction[:prediction] == false && lazar_mutagenicity_val == true
+            confidence = 0.11
+          elsif sa_prediction[:prediction] == true && lazar_mutagenicity_val == false
+            confidence = ( 1 - sa_prediction[:error_product] ) - 0.57
+          end
+          @predictions << [lazar_mutagenicity, {:prediction => sa_prediction, :confidence => confidence}]
+        else
+          @predictions << model.predict(@compound)
+        end
+      end
     end
+
     haml :prediction
   end
 end
diff --git a/helper.rb b/helper.rb
deleted file mode 100644
index caa1923..0000000
--- a/helper.rb
+++ /dev/null
@@ -1,218 +0,0 @@
-helpers do
-
-  def is_authorized(uri, action)
-    if OpenTox::Authorization.server && session[:subjectid] != nil
-      return OpenTox::Authorization.authorized?(uri, action, session[:subjectid])
-    else
-      return true
-    end
-    return false
-  end
-
-  def is_aluist
-    OpenTox::Authorization.list_user_groups(session[:username], session[:subjectid]).include?("aluist")
-  end
-
-  def hide_link(destination)
-    @link_id = 0 unless @link_id
-    @link_id += 1
-    haml :js_link, :locals => {:name => "hide", :destination => destination, :method => "hide"}, :layout => false
-  end
-
-  def toggle_link(destination,name)
-    @link_id = 0 unless @link_id
-    @link_id += 1
-    haml :js_link, :locals => {:name => name, :destination => destination, :method => "toggle"}, :layout => false
-  end
-
-  def sort(descriptors,value_map)
-    features = {:activating => [], :deactivating => [], :pc_features => []}
-    if descriptors.kind_of?(Array)
-      descriptors.each do |d|
-        if !value_map.empty?
-          features[:activating] << {:smarts => d[OT.smarts],:p_value => d[OT.pValue]} if d[OT.effect] == 2
-          features[:deactivating] << {:smarts => d[OT.smarts],:p_value => d[OT.pValue]} if d[OT.effect] == 1
-        else
-          if d[OT.effect] =~ TRUE_REGEXP 
-            features[:activating] << {:smarts => d[OT.smarts],:p_value => d[OT.pValue]} 
-          elsif d[OT.effect] =~ FALSE_REGEXP 
-            features[:deactivating] << {:smarts => d[OT.smarts],:p_value => d[OT.pValue]} 
-          end
-        end
-      end
-    else
-      descriptors.each do |d,v|
-        features[:pc_features] << {:feature => d, :value => v}
-      end
-    end
-    features
-  end
-
-  def compound_image(compound,descriptors,value_map)
-    haml :compound_image, :locals => {:compound => compound, :features => sort(descriptors,value_map)}, :layout => false
-  end
-  
-  def activity_markup(activity,value_map)
-    if value_map and !value_map.empty?
-      if value_map.size == 2
-        activity = value_map.index(activity) if value_map.has_value? activity
-        if activity.to_i == 2
-          haml ".active #{value_map[activity]}", :layout => false
-        elsif activity.to_i == 1
-          haml ".inactive #{value_map[activity]}", :layout => false
-        else
-          haml ".other #{activity.to_s}", :layout => false
-        end
-      else
-        haml ".other #{activity.to_s}", :layout => false
-      end
-    elsif OpenTox::Algorithm::numeric? activity
-      haml ".other #{sprintf('%.03g', activity.to_f)}", :layout => false
-    else
-      haml ".other #{activity.to_s}", :layout => false
-    end
-=begin
-    case activity.class.to_s
-    when /Float/
-      haml ".other #{sprintf('%.03g', activity)}", :layout => false
-    when /String/
-      case activity
-      when "true"
-        haml ".active active", :layout => false
-      when "false"
-        haml ".inactive inactive", :layout => false
-      else
-        haml ".other #{activity.to_s}", :layout => false
-      end
-    else 
-      if activity #true
-        haml ".active active", :layout => false
-      elsif !activity # false
-        haml ".inactive inactive", :layout => false
-      else
-        haml ".other #{activity.to_s}", :layout => false
-      end
-    end
-=end
-  end
-
-  def neighbors_navigation
-    @page = 0 unless @page
-    haml :neighbors_navigation, :layout => false
-  end
-
-  def models_navigation
-    @page = 0 unless @page
-    haml :models_navigation, :layout => false
-  end
-
-  def models_navigation_bottom
-    @page = 0 unless @page
-    haml :models_navigation_bottom, :layout => false
-  end
-
-  def endpoint_option_list(max_time=3600)
-    out = ""
-    tmpfile = File.join(TMP_DIR, 'endpoint_option_list')
-    if File.exists? tmpfile
-      if Time.now-File.mtime(tmpfile) <= max_time
-        f = File.open(tmpfile, 'r+')
-        f.each{|line| out << line}
-        return out
-      else
-        File.unlink(tmpfile)
-      end
-    end
-    result = endpoint_selection()
-    if result.lines.count > 3
-      f = File.new(tmpfile,'w')
-      f.print result
-      f.close
-    end
-    result
-  end
-
-  def endpoint_level(endpoint="Endpoints", level=1)
-    results = OpenTox::Ontology::Echa.echa_endpoints(endpoint) rescue results = []
-    out = ""
-    out += "<ul id='list_#{endpoint}' class='endpoint level_#{level}'>\n" if results.size > 0
-    results.each do |result|
-      r = result.split(',')
-      endpointname = CGI.escape(r.first.split("#").last).gsub(".","")
-      title = r[1..r.size-1].to_s
-      out += "  <li class='level_#{level}'><input type='radio' name='endpoint' value='#{result}' id='#{endpointname}' class='endpoint_list' /><label for='#{endpointname}' id='label_#{endpointname}'>#{title.gsub("\"","")}</label>\n"
-      out += endpoint_level(endpointname, level + 1)
-      out += "</li>\n"
-    end
-    out += "</ul>\n" if results.size > 0
-    return out
-  end
-
-  def endpoint_selection()
-    out = "<span id='endpoint_label'></span><input type='button' id='endpoint_list_button' value='Select endpoint' /> \n
-    <div id='div_endpoint'>\n"
-    out += "<b>Please select:</b>\n"
-    out += endpoint_level
-    js = ""
-    out += "</div>\n"
-    return out
-  end
-
-  def logmmol_to_mg(value ,mw)
-    mg = round_to((10**(-1.0*round_to(value.to_f, 2))*(mw.to_f*1000)),4)
-    return mg
-  end
-
-  def logmg_to_mg(value)
-    mg = round_to(10**round_to(value.to_f, 2),4)
-    return mg
-  end
-
-  def ptd50_to_td50(value ,mw)
-    td50 = round_to((10**(-1.0*round_to(value.to_f, 2))*(mw.to_f*1000)),4)
-    return td50   
-  end
-
-  def round_to(value, deci)
-    rounded = (value.to_f*(10**deci)).round / (10**deci).to_f
-    return rounded
-  end
-
-  def calc_mw(compound_uri)
-    ds = OpenTox::Dataset.new()
-    ds.save(@subjectid)
-    ds.add_compound(compound_uri)
-    ds.save(@subjectid)
-    mw_algorithm_uri = File.join(CONFIG[:services]["opentox-algorithm"],"pc/MW")
-    mw_uri = OpenTox::RestClientWrapper.post(mw_algorithm_uri, {:dataset_uri=>ds.uri})
-    ds.delete(@subjectid)
-    mw_ds = OpenTox::Dataset.find(mw_uri, @subjectid)
-    mw = mw_ds.data_entries[compound_uri][mw_uri.to_s + "/feature/MW"].first.to_f
-    mw_ds.delete(@subjectid)
-    return mw 
-  end
-
-  def transform(value, compound_uri, name, haml)
-    prediction_trans = nil
-    model_name = name.to_s.downcase
-    if model_name.include? "ptd50"
-      mw = calc_mw(compound_uri)
-      td50 = ptd50_to_td50(value, mw)
-      prediction_trans = "TD50: #{td50}"
-    elsif model_name.include? "loael"
-      if model_name.include? "mol"
-        mw = calc_mw(compound_uri)
-        mg = logmmol_to_mg(value, mw)
-        prediction_trans = "mg/kg bw/day: #{mg}"
-      elsif model_name.include? "mg"
-        mg = logmg_to_mg(value)
-        prediction_trans = "mg/kg bw/day: #{mg}"
-      end
-    end
-    if haml == true
-      haml ".other #{prediction_trans.to_s}", :layout => false
-    else
-      return prediction_trans
-    end
-  end
-end
diff --git a/lazar-gui.gemspec b/lazar-gui.gemspec
index 6f58687..592d929 100644
--- a/lazar-gui.gemspec
+++ b/lazar-gui.gemspec
@@ -14,6 +14,8 @@ Gem::Specification.new do |s|
   s.files       = `git ls-files`.split("\n")
 
   s.add_runtime_dependency "lazar"
+  s.add_runtime_dependency "toxtree"
+  s.add_runtime_dependency "kazius-alerts"
   s.add_runtime_dependency "gem-path", "~> 0.6.1", '>= 0.6.1'
   s.add_runtime_dependency "sinatra", "~> 1.4.0", '>= 1.4.0'
   s.add_runtime_dependency "rdiscount", "~> 2.1.0", '>= 2.1.0'
diff --git a/views/batch.haml b/views/batch.haml
index 6c37a2b..0e7efc7 100644
--- a/views/batch.haml
+++ b/views/batch.haml
@@ -2,11 +2,11 @@
   %a.btn.btn-warning{:href => to('/predict')}
     %span.glyphicon.glyphicon-menu-left{:aria=>{:hidden=>"true"}}
     New Prediction
-  %a.btn.btn-success{:href=>"#{to("/predict/#{@filename}")}", :title=>"download"}
+  %a.btn.btn-success{:id => "downbutton", :href=>"#{to("/predict/#{@tmppath}/#{@filename}")}", :title=>"download"}
     %span.glyphicon.glyphicon-download-alt
-    download CSV
+    Download CSV
 
-  / show processed file name
+  / show file name
   %topline
     %div.row
       %div.col-md-4
@@ -18,83 +18,92 @@
   %div.table-responsive
     %table.table.table-bordered{:id=>"batch", :style=>"background-color:white;"}
       %tbody
-      - if @warnings
-        - @warnings.each do |warning|
+        - if @warnings
+          - @warnings.each do |warning|
+            %tr
+              %td
+                %b Warning
+              %td
+                = warning.sub(/\b(tmp\/)\b/,"")
+        - @view.each do |compound, array|
           %tr
-            %td
-              %b Warning
-            %td
-              = warning.sub(/\b(tmp\/)\b/,"")
-      / key = compound, values = [model,prediction]
-      - @batch.each do |key, values|
-        - compound = key
-        %tr
-          %td{:style=>"vertical-align:top;"}
-            %p= compound.svg
-            %p= compound.smiles
-          
-          / array[0] = model, array[1] = prediction
-          - values.each_with_index do |array,i|
-            %td{:style=>"vertical-align:top;white-space:nowrap;"}
-              - model = array[0]
-              / model type (classification|regression)
-              - model.model.class.to_s.match("Classification") ? type = "Classification" : type = "Regression"
-              - unit = model.unit
-              - prediction = array[1]
-              
-              %b{:class => "title"}
-                = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
-                  
-              / check for prediction
-              - if prediction[:neighbors].size > 0
-                %p
-                / show model type (classification|regression)
-                %b Type:
-                = type
-                %p 
-                / check for database hit
-                - if prediction[:warning] =~ /\b(identical)\b/i
-                  
-                  / show message about dbhit and measurements
+            %td{:style=>"vertical-align:top;"}
+              %p= compound.svg
+              %p= compound.smiles
+            - array.each do |model,prediction|
+              %td{:style=>"vertical-align:top;white-space:nowrap;"}
+                - model.model.class.to_s.match("Classification") ? type = "Classification" : type = "Regression"
+                - unit = model.unit
+                
+                %b{:class => "title"}
+                  = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
+                    
+                / check for prediction
+                - if prediction[:value]
                   %p
-                    %b Compound is part of the training dataset
+                  / show model type (classification|regression)
+                  %b Type:
+                  = type
+                  %p 
+                  / check for database hit
+                  - if prediction[:info] =~ /\b(identical)\b/i
+                    
+                    / show message about dbhit and measurements
                     %p
-                    %b Measured activity:
+                      %b Compound is part of the training dataset
+                      %p
+                      %b Measured activity:
+                      %br
+                      - if prediction[:measurements].is_a?(Array)
+                        = (type == "Regression") ? prediction[:measurements].collect{|value| "#{value.delog10.signif(3)} (#{unit})</br>#{compound.mmol_to_mg(value.delog10).signif(3)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : prediction[:measurements].join(", ")
+                      - else
+                        = (type == "Regression") ? "#{prediction[:measurements].delog10.signif(3)} (#{unit})</br>#{compound.mmol_to_mg(prediction[:measurements].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:measurements]
+                    
+                    
+                  / show prediction
+                  %p
+                    %b Prediction:
                     %br
-                    - if prediction[:measurements].is_a?(Array)
-                      = (type == "Regression") ? prediction[:measurements].collect{|value| "#{value.delog10} (#{unit})</br>#{compound.mmol_to_mg(value.delog10)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : prediction[:measurements].join(", ")
+                    = (type == "Regression") ? "#{prediction[:value].delog10.signif(3)} (#{unit})</br>#{compound.mmol_to_mg(prediction[:value].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
+                    
+                    / show prediction interval or probability
+                    %p
+                    - if type == "Regression"
+                      %b 95% Prediction interval:
+                      - interval = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
+                      %br
+                      = interval.nil? ? "" : "#{interval[1].delog10.signif(3)} - #{interval[0].delog10.signif(3)} (#{unit})"
+                      %br
+                      = "#{compound.mmol_to_mg(interval[1].delog10).signif(3)} - #{compound.mmol_to_mg(interval[0].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" if !prediction[:prediction_interval].nil?
                     - else
-                      = (type == "Regression") ? "#{prediction[:measurements].delog10} (#{unit})</br>#{compound.mmol_to_mg(prediction[:measurements].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:measurements]
-                
-                
-                / show prediction
-                %p
-                  %b Prediction:
-                  %br
-                  = (type == "Regression") ? "#{prediction[:value].delog10} (#{unit})</br>#{compound.mmol_to_mg(prediction[:value].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
-                  
-                  / show prediction interval or probability
+                      %b Probability:
+                      - unless prediction[:probabilities].nil?
+                        - probabilities = ""
+                        - prediction[:probabilities].each{|k,v| probabilities += "#{k}: #{v.signif(3)}<br>"}
+                        %br
+                        = probabilities
+                  / show warnings
                   %p
-                  - if type == "Regression"
-                    %b 95% Prediction interval:
-                    - interval = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
+                  - if !prediction[:info].blank?
+                    %b Info:
                     %br
-                    = interval.nil? ? "--" : "#{interval[1].delog10} - #{interval[0].delog10} (#{unit})"
-                    %br
-                    = "#{compound.mmol_to_mg(interval[1].delog10)} - #{compound.mmol_to_mg(interval[0].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" if !prediction[:prediction_interval].nil?
-                  - else
-                    %b Probability:
-                    - unless prediction[:probabilities].nil?
+                    %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
+                  - if !prediction[:warnings].blank?
+                    %b Warnings:
+                    - prediction[:warnings].uniq.each do |warning|
                       %br
-                      = "#{prediction[:probabilities].keys[0]}: #{prediction[:probabilities].values[0]}"
+                      %p=warning.sub(/substances/, "substances<br>").sub(/prediction\:/, "prediction\:<br>")
+                        
+                  / no prediction  
+                - else
+                  %br
+                  - if !prediction[:info].blank?
+                    %b Info:
+                    %br
+                    %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
+                  - if !prediction[:warnings].blank?
+                    %b Warnings:
+                    - prediction[:warnings].uniq.each do |warning|
                       %br
-                / show warnings
-                %p
-                - if !prediction[:warning].nil?
-                  %b Warnings:
-                  %a.btn.glyphicon.glyphicon-info-sign{:href=>"javascript:void(0)", :title=>"Warnings", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"#{prediction[:warning]}"}}
-                    
-                / no prediction  
-              - else
-                %p
-                  = "Not enough similar compounds </br>in training dataset."
+                      %p=warning.sub(/substances/, "substances<br>").sub(/prediction\:/, "prediction\:<br>")
+            %tr
diff --git a/views/details.haml b/views/details.haml
deleted file mode 100644
index bb8250d..0000000
--- a/views/details.haml
+++ /dev/null
@@ -1,24 +0,0 @@
-%div.modal-body{:style=>"padding:10px;"}
-  %button.close{ :type=>" button", data: { dismiss:"modal"}} &times;
-  %h3
-    Names and synonyms:
-  %img.img-responsive{:src=>"#{@compound.uri}/image", :alt=>"Compound image not available", :width=>"300px", :heigth=>"300px", :style=>"float:left;"}
-  %p
-  %b="SMILES:"
-  %p= @smiles
-  %br
-  %b="InChI:"
-  %p= @inchi
-  %br
-  %b="Names:"
-  %p{:style=>"padding-left:0.5em;"}
-  - if @names !~ /^no names/i
-    = @names.join("; ")
-  - else
-    = @names
-  %hr
-  %p{:style=>"padding-left:0.5em;"}
-    / pubchem link
-    %a.btn.btn-primary{:href=>"http://aop.in-silico.ch/", :title=>"Link opens in new window.", :alt=>"pubchem read across", :rel=>"external"} PubChem read across 
-    %i (experimental)
-  %br
diff --git a/views/error.haml b/views/error.haml
index 555982b..05cb0da 100644
--- a/views/error.haml
+++ b/views/error.haml
@@ -4,5 +4,4 @@
     Back
   %hr
   %div.well{:style=>"width:100%;margin-bottom:2em;"}
-    = @error_report
-      
+    = @error
diff --git a/views/faq.haml b/views/faq.haml
deleted file mode 100644
index 818b96a..0000000
--- a/views/faq.haml
+++ /dev/null
@@ -1,2 +0,0 @@
-%div.well.faq
-  = @faq
diff --git a/views/faq_layout.haml b/views/faq_layout.haml
deleted file mode 100644
index a9b6664..0000000
--- a/views/faq_layout.haml
+++ /dev/null
@@ -1,67 +0,0 @@
-!!!
-%html{:xmlns => "http://www.w3.org/1999/xhtml", "xml:lang" => "en", :lang => "en"}
-  %head
-    %meta{'charset'=>"utf-8"}
-    %meta{'http-equiv'=>"X-UA-Compatible", :content=>"IE=edge"}
-    %meta{'name'=>"viewport", :content=>"width=device-width, initial-scale=1"}
-    %title Lazar GUI FAQ
-    %link{:rel=>'icon', :type=>'image/x-icon', :href=>'/images/favicon.ico'}
-    %link{:rel=>'stylesheet', :href=>"#{'/css/bootstrap.min.css'}"}
-    %link{:rel=>'stylesheet', :href=>"#{'/css/theme.default.min.css'}"}
-    %link{:rel=>'stylesheet', :href=>"#{'/css/theme.bootstrap.min.css'}"}
-    %link{ :href=>"/style.css", :rel=>"stylesheet"}
-    %link{ :href=>"/stylesheets/jquery-ui.css", :rel=>"stylesheet"}
-    %script{:src=>"/javascripts/jquery-1.11.2.min.js"}
-    %script{:src=>"/javascripts/bootstrap.min.js"}
-    %script{ :src=>"/javascripts/lazar-gui.js"}
-  %body
-    %noscript
-      %div{ :style=>"width: 22em; position: absolute; left: 50%; margin-left: -11em; color: red; background-color: white; border: 1px solid red; padding: 4px; font-family: sans-serif"}
-      Your web browser must have JavaScript enabled in order for this application to display correctly.
-    %header.page-header
-      %div.row
-        %div.col-md-2
-          %a{:href=> to("/predict")}
-            %img.media-object{:src=>"/images/ist_logo.png", :alt=>"logo", :style=>"margin:0 3em 0 2em;"}
-        %div.col-md-10
-          %h1.media-heading{:style=>"margin: 0 0 0 1em;display:inline;"} Lazar GUI
-          A Graphical User Interface for the <a href="http://github.com/opentox/lazar">Lazar</a> framework
-    
-    %div.container-fluid
-      :javascript
-        $(document).ready(function(){
-          $("#back-top").hide();
-          $(".blind").error(function(){
-            $(this).attr('src', '/images/blind.png');
-          });
-        });
-          
-      = yield
-    
-    %footer.footer
-      %div.container-fluid
-        %p.text-muted
-          &copy; 
-          %a{:href => 'http://www.in-silico.ch', :rel => "external"} <i style="font-family: serife">in silico</i> toxicology gmbh 2004 - #{Time.now.year.to_s}
-
-    #back-top{:style => "z-index:100;position:fixed;bottom:1%;right:1%;"}
-      %a{:href => "", :style=>"text:decoration:none;color:#ccc;"}
-        %span.glyphicon.glyphicon-circle-arrow-up{:style => "font-size:3em;color:black;"}
-    :javascript
-      $("#back-top").hide();
-      $(function () {
-        $(window).scroll(function () {
-          if ($(this).scrollTop() > 600) {
-            $('#back-top').fadeIn();
-          } else {
-            $('#back-top').fadeOut();
-          }
-        });
-        // scroll body to 0px on click
-        $('#back-top a').click(function () {
-          $('body,html').animate({
-            scrollTop: 0
-          }, 500);
-          return false;
-        });
-      });
diff --git a/views/license.haml b/views/license.haml
deleted file mode 100644
index 2813220..0000000
--- a/views/license.haml
+++ /dev/null
@@ -1 +0,0 @@
-= @license
diff --git a/views/model_details.haml b/views/model_details.haml
index 3fa8c8b..f1d5f9d 100644
--- a/views/model_details.haml
+++ b/views/model_details.haml
@@ -1,139 +1,149 @@
-%b Model:
-%br
-Source:
-%a{:href=>model.source, :rel=>"external"}
-  = model.source
-%br
-- model.classification? ? type = "Classification" : type = "Regression"
-= "Type:\t"
-= type
-%br
-- training_dataset = OpenTox::Dataset.find model.model.training_dataset_id
-= "Training compounds:\t"
-= training_dataset.compounds.size
-%br
-= "Training dataset:\t"
-%a{:href=>"#{to("/predict/dataset/#{training_dataset.name}")}"}
-  = training_dataset.name
-%br
-%b Algorithms:
-%br
-Similarity:
-%a{:href=> "http://www.rubydoc.info/gems/lazar/OpenTox%2F#{model.model.algorithms["similarity"]["method"].sub("::", "%2F")}", :rel=>"external"}
-  = model.model.algorithms["similarity"]["method"]
-= ", min: #{model.model.algorithms["similarity"]["min"]}"
-%br
-Prediction:
-%a{:href=>"http://www.rubydoc.info/gems/lazar/OpenTox%2F#{model.model.algorithms["prediction"]["method"].sub("::","%2f")}", :rel=>"external"}
-  = model.model.algorithms["prediction"]["method"]
-%br
-Descriptors:
-= model.model.algorithms["descriptors"]["method"]+","
-= model.model.algorithms["descriptors"]["type"]
-%p
-- if type == "Classification"
-  %b Independent crossvalidations:
-- else
-  %b Independent crossvalidations (-log10 transformed):
-%div.row{:id=>"validations#{model.id}", :style=>"background-color:#f5f5f5;"}
-  - crossvalidations.each do |cv|
-    %span.col-xs-4.col-sm-4.col-md-4.col-lg-4
-      = "Num folds:\t"
-      = cv.folds
-      %br
-      = "Num instances:\t"
-      = cv.nr_instances
-      %br
-      = "Num unpredicted"
-      = cv.nr_unpredicted
-      - if model.classification? 
-        %br
-        = "Accuracy:\t"
-        = cv.accuracy.round(3) if cv.accuracy
-        %br
-        = "Weighted accuracy:\t"
-        = cv.weighted_accuracy.round(3) if cv.weighted_accuracy
-        %br
-        = "True positive rate:\t"
-        = cv.true_rate["active"].round(3) if cv.true_rate
-        %br
-        = "True negative rate:\t"
-        = cv.true_rate["inactive"].round(3) if cv.true_rate
-        %br 
-        = "Positive predictive value:\t"
-        = cv.predictivity["active"].round(3) if cv.predictivity
-        %br
-        = "Negative predictive value:\t"
-        = cv.predictivity["inactive"].round(3) if cv.predictivity
-        %p
-        - ["confusion_matrix", "weighted_confusion_matrix"].each_with_index do |matrix,idx|
-          %b= (idx == 0 ? "Confusion Matrix" : "Weighted Confusion Matrix")
-          %table.table.table-condensed.table-borderless{:style=>"width:20%;"}
-            %tbody
-              %tr
-                %td
-                %td
-                %td 
-                  %b actual
-                %td
-                %td
-              %tr
-                %td
-                %td
-                %td active
-                %td inactive
-                -#%td total
-              %tr
-                %td 
-                  %b predicted
-                %td active
-                %td 
-                  =( idx == 1 ? cv.send(matrix)[0][0].round(3) : cv.send(matrix)[0][0])
-                %td 
-                  =( idx == 1 ? cv.send(matrix)[0][1].round(3) : cv.send(matrix)[0][1])
-                -#%td 
-                  =cv.confusion_matrix[0][0]+cv.confusion_matrix[0][1]
-              %tr
-                %td
-                %td inactive
-                %td 
-                  =( idx == 1 ? cv.send(matrix)[1][0].round(3) : cv.send(matrix)[1][0])
-                %td 
-                  =( idx == 1 ? cv.send(matrix)[1][1].round(3) : cv.send(matrix)[1][1])
-                -#%td 
-                  =cv.confusion_matrix[1][0]+cv.confusion_matrix[1][1]
-              -#%tr
-                %td
-                %td total
-                %td
-                  =cv.confusion_matrix[0][0]+cv.confusion_matrix[1][0]
-                %td
-                  =cv.confusion_matrix[0][1]+cv.confusion_matrix[1][1]
-                %td
-                  -#= "Confusion Matrix:\t"
-                  -#= cv.confusion_matrix
+%div.panel.panel-default
+  %div.panel-heading
+    %b Model:
+  %div.panel-body
+    Source:
+    %a{:href=>model.source, :rel=>"external"}
+      = model.source
+    %br
+    - model.classification? ? type = "Classification" : type = "Regression"
+    = "Type:\t"
+    = type
+    %br
+    - training_dataset = OpenTox::Dataset.find model.model.training_dataset_id
+    = "Training compounds:\t"
+    = training_dataset.data_entries.size
+    %br
+    = "Training dataset:\t"
+    %a{:href=>"#{to("/predict/dataset/#{training_dataset.name}")}"}
+      = training_dataset.name
+
+%div.panel.panel-default
+  %div.panel-heading
+    %b Algorithms:
+  %div.panel-body
+    Similarity:
+    %a{:href=> "http://www.rubydoc.info/gems/lazar/OpenTox%2F#{model.model.algorithms["similarity"]["method"].sub("::", "%2F")}", :rel=>"external"}
+      = model.model.algorithms["similarity"]["method"]
+    = ", min: #{model.model.algorithms["similarity"]["min"]}"
+    %br
+    Prediction:
+    %a{:href=>"http://www.rubydoc.info/gems/lazar/OpenTox%2F#{model.model.algorithms["prediction"]["method"].sub("::","%2f")}", :rel=>"external"}
+      = model.model.algorithms["prediction"]["method"]
+    %br
+    Descriptors:
+    = model.model.algorithms["descriptors"]["method"]+","
+    = model.model.algorithms["descriptors"]["type"]
+
+%div.panel.panel-default
+  - if type == "Classification"
+    %div.panel-heading
+      %b Independent crossvalidations:
+  - else
+    %div.panel-heading
+      %b Independent crossvalidations (-log10 transformed):
+  %div.panel-body
+    /%div.row{:id=>"validations#{model.id}", :style=>"background-color:#f5f5f5;"}
+    %div.row{:id=>"validations#{model.id}"}
+      - crossvalidations.each do |cv|
+        %span.col-xs-4.col-sm-4.col-md-4.col-lg-4
+          = "Num folds:\t"
+          = cv.folds
+          %br
+          = "Num instances:\t"
+          = cv.nr_instances
+          %br
+          = "Num unpredicted"
+          = cv.nr_unpredicted
+          - if model.classification? 
+            %br
+            = "Accuracy:\t"
+            = cv.accuracy.round(3) if cv.accuracy
+            %br
+            = "Weighted accuracy:\t"
+            = cv.weighted_accuracy.round(3) if cv.weighted_accuracy
+            - if cv.true_rate
               %br
-        %br
-        /= "Confidence plot:"
-        /%p.plot
-        /  %img{:src=>"confp#{cv.id}.svg"}
-      - if model.regression?
-        %br
-        %a.ht5{:href=>"https://en.wikipedia.org/wiki/Root-mean-square_deviation", :rel=>"external"} RMSE:
-        = cv.rmse.round(3) if cv.rmse
-        %br
-        %a.ht5{:href=>"https://en.wikipedia.org/wiki/Mean_absolute_error", :rel=>"external"} MAE:
-        = cv.mae.round(3) if cv.mae
-        %br 
-        %a.ht5{:href=>"https://en.wikipedia.org/wiki/Coefficient_of_determination", :rel=>"external"}= "R"+"<sup>2</sup>"+":"
-        = cv.r_squared.round(3) if cv.r_squared
-        %br
-        /= "Confidence plot:"
-        /%p.plot
-        /  %img{:src=>"/confp#{cv.id}.svg"}
-        /%br
-        /= "Correlation plot"
-        /%p.plot
-        /  %img{:src=>"/corrp#{cv.id}.svg"}
+              = "True positive rate:\t"
+              = cv.true_rate[cv.accept_values[0]].round(3)
+              %br
+              = "True negative rate:\t"
+              = cv.true_rate[cv.accept_values[1]].round(3)
+            - if cv.predictivity
+              %br 
+              = "Positive predictive value:\t"
+              = cv.predictivity[cv.accept_values[0]].round(3)
+              %br
+              = "Negative predictive value:\t"
+              = cv.predictivity[cv.accept_values[1]].round(3)
+            %p
+            - ["confusion_matrix", "weighted_confusion_matrix"].each_with_index do |matrix,idx|
+              %b= (idx == 0 ? "Confusion Matrix" : "Weighted Confusion Matrix")
+              %table.table.table-condensed.table-borderless{:style=>"width:20%;"}
+                %tbody
+                  %tr
+                    %td
+                    %td
+                    %td 
+                      %b actual
+                    %td
+                    %td
+                  %tr
+                    %td
+                    %td
+                    %td active
+                    %td inactive
+                    -#%td total
+                  %tr
+                    %td 
+                      %b predicted
+                    %td active
+                    %td 
+                      =( idx == 1 ? cv.send(matrix)[0][0].round(3) : cv.send(matrix)[0][0])
+                    %td 
+                      =( idx == 1 ? cv.send(matrix)[0][1].round(3) : cv.send(matrix)[0][1])
+                    -#%td 
+                      =cv.confusion_matrix[0][0]+cv.confusion_matrix[0][1]
+                  %tr
+                    %td
+                    %td inactive
+                    %td 
+                      =( idx == 1 ? cv.send(matrix)[1][0].round(3) : cv.send(matrix)[1][0])
+                    %td 
+                      =( idx == 1 ? cv.send(matrix)[1][1].round(3) : cv.send(matrix)[1][1])
+                    -#%td 
+                      =cv.confusion_matrix[1][0]+cv.confusion_matrix[1][1]
+                  -#%tr
+                    %td
+                    %td total
+                    %td
+                      =cv.confusion_matrix[0][0]+cv.confusion_matrix[1][0]
+                    %td
+                      =cv.confusion_matrix[0][1]+cv.confusion_matrix[1][1]
+                    %td
+                      -#= "Confusion Matrix:\t"
+                      -#= cv.confusion_matrix
+                  %br
+            %br
+            /= "Confidence plot:"
+            /%p.plot
+            /  %img{:src=>"confp#{cv.id}.svg"}
+          - if model.regression?
+            %br
+            %a.ht5{:href=>"https://en.wikipedia.org/wiki/Root-mean-square_deviation", :rel=>"external"} RMSE:
+            = cv.rmse.round(3) if cv.rmse
+            %br
+            %a.ht5{:href=>"https://en.wikipedia.org/wiki/Mean_absolute_error", :rel=>"external"} MAE:
+            = cv.mae.round(3) if cv.mae
+            %br 
+            %a.ht5{:href=>"https://en.wikipedia.org/wiki/Coefficient_of_determination", :rel=>"external"}= "R"+"<sup>2</sup>"+":"
+            = cv.r_squared.round(3) if cv.r_squared
+            %br
+            /= "Confidence plot:"
+            /%p.plot
+            /  %img{:src=>"/confp#{cv.id}.svg"}
+            /%br
+            /= "Correlation plot"
+            /%p.plot
+            /  %img{:src=>"/corrp#{cv.id}.svg"}
           
-%br
diff --git a/views/neighbors.haml b/views/neighbors.haml
index 32b8389..9c12be9 100644
--- a/views/neighbors.haml
+++ b/views/neighbors.haml
@@ -1,38 +1,19 @@
-/ unpacks multi prediction array ;
-/ prepare it for neighbors ;
-/ align single prediction to endpoint ;
-/ display preordered in table view ;
-
 %div.results
   %h3 Neighbors:
   / tabs div
   #tabs
     %ul.nav.nav-tabs.nav-justified{:id=>"neighborTabs", :role=>"tablist"}
-      / each model a tab head ;
-      / hash for predictionFeature
-      - predictionFeature = {}
       - @models.each_with_index do |model,i|
         / get predictionFeature type
         - m = Model::Lazar.find model.model_id.to_s
-        - predFeature = Feature.find m.prediction_feature_id.to_s
-        / define feature type (numeric : nominal)
-        - predFeatureType = (predFeature.numeric? ? "numeric" : "nominal")
-        / use prediction feature id for neighbor compound features
-        - predFeatureId = m.prediction_feature_id.to_s
-        - predictionFeature[i] = {"id" => predFeatureId, "type" => predFeatureType}
         %li{:class => ("active" if i == 0)}
           %a{:href => "#results_#{i+1}", :id => "linkTab#{i+1}", data: {toggle:"tab"}}
             = "#{model.endpoint} (#{model.species})"
     %div.tab-content
-      / unpack to single arrays
       - @predictions.each_with_index do |prediction,j|
-        / pass model type for significant fragments view
+        - if prediction.dimension > 0
+          - prediction = prediction[0]
         #results.tab-pane{:id=>"#{j+1}", :class => ("active" if j == 0)}
-          / prepare dataset for neighbors table ;
-          / delete first array which contains prediction ;
-          / following arrays are the neighbor predictions ;
-          / call the tablesorter plugin ;
-          / presort by similarity ;
           :javascript
             $(document).ready(function(){
               $("table##{j+1}").tablesorter({
@@ -58,7 +39,7 @@
                 widthFixed: false
               });
             });
-          - if prediction[:neighbors].size > 0
+          - if prediction[:neighbors]
             %div.table-responsive
               %table{:id=>"#{j+1}", :style=>"border-style: solid;"}
                 %thead
@@ -70,9 +51,7 @@
                       %a.btn.glyphicon.glyphicon-info-sign{:href=>"javascript:void(0)", :title=>"Measured Activity", :tabindex=>"0", data: {trigger:"focus", container:"body", toggle:"popover", placement:"auto", html:"true", content:"Experimental result(s) from the training dataset."}, :style=>"z-index:auto+10;"}
                     %th.sorter-false{:style =>"vertical-align:middle;"}
                       Similarity
-                      %a.btn.glyphicon.glyphicon-info-sign{:href=>"javascript:void(0)", :title=>"Similarity", :tabindex=>"0", data: {trigger:"focus", container:"body", toggle:"popover", placement:"auto", html:"true", content:"<a href=\"https://en.wikipedia.org/wiki/Jaccard_index\">Tanimoto/Jaccard</a> similarity based on <a href=\"https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html\">Molprint2D</a> fingerprints."}, :style=>"z-index:auto+10;"}
-                    / %th{:style =>"vertical-align:middle;"}
-                    / Supporting Information
+                      %a.btn.glyphicon.glyphicon-info-sign{:href=>"javascript:void(0)", :title=>"Similarity", :tabindex=>"0", data: {trigger:"focus", container:"body", toggle:"popover", placement:"auto", html:"true", content:"<a alt=\"Link opens in new window.\" title=\"Link opens in new window.\" target=\"_blank\" href=\"https://en.wikipedia.org/wiki/Jaccard_index\">Tanimoto/Jaccard</a> similarity based on <a alt=\"Link opens in new window.\" title=\"Link opens in new window.\" target=\"_blank\" href=\"https://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html\">Molprint2D</a> fingerprints."}, :style=>"z-index:auto+10;"}
                 %tbody
                   - type = @model_types[j]
                   - unit = @models[j].unit
@@ -81,17 +60,16 @@
                     / Compound
                     - c = Compound.find(neighbor)
                     %td{:style =>"vertical-align:middle;padding-left:1em;width:50%;"}
-                      /%a.btn.btn-link{:href => "#details#{j+1}", data: { toggle: "modal", remote: to("/prediction/#{CGI.escape(neighbor["_id"])}/details"), :id=>"link#{j+1}#{count}"}}
-                      %p= c.svg
+                      = c.svg
                       %p= c.smiles
                     
                     / Measured Activity
                     %td{:style =>"vertical-align:middle;padding-left:1em;width:20%;white-space:nowrap;"}
                       - if neighbor[:measurement].is_a?(Array)
-                        = (type == "Regression") ? neighbor[:measurement].collect{|value| "#{value.delog10} (#{unit})</br>#{c.mmol_to_mg(value.delog10)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : neighbor[:measurement].join(", ")
+                        = (type == "Regression") ? neighbor[:measurement].collect{|value| "#{value.delog10.signif(3)} (#{unit})</br>#{c.mmol_to_mg(value.delog10).signif(3)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : neighbor[:measurement].join(", ")
                       - else
-                        = (type == "Regression") ? "#{neighbor[:measurement].delog10} (#{unit})</br>#{c.mmol_to_mg(neighbor[:measurement].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : neighbor[:measurement]
-                    
+                        - if !neighbor[:measurement].nil?
+                          = (type == "Regression") ? "#{neighbor[:measurement].delog10.signif(3)} (#{unit})</br>#{c.mmol_to_mg(neighbor[:measurement].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : neighbor[:measurement]
                     / Similarity = tanimoto
                     %td{:style =>"vertical-align:middle;padding-left:1em;width:20%;"}
                       = neighbor[:similarity].round(3)
@@ -100,7 +78,3 @@
             %span.btn.btn-default.disabled
               = "Not enough similar compounds in training dataset"
 
-          %div.modal.fade{:id=>"details#{j+1}", :role=>"dialog"}
-            %div.modal-dialog.modal-lg
-              %div.modal-content
-
diff --git a/views/predict.haml b/views/predict.haml
index 9a7d0d4..eb9047b 100644
--- a/views/predict.haml
+++ b/views/predict.haml
@@ -111,7 +111,7 @@
   };
 
 // whole site content needs to be in one form. Input and checkboxes are proofed by js functions. 
-%form{:name => "form", :action => to('/predict'), :method => "post", :enctype => "multipart/form-data", :onsubmit => "return  !!(showcircle())" }
+%form{:name => "form", :action => to('/predict'), :method => "post", :enctype => "multipart/form-data", :onsubmit => "return !!(showcircle())" }
   %fieldset#top.well
     %h2 1. Draw a chemical structure
     #insert
@@ -135,38 +135,63 @@
   %fieldset#middle.well
     %h2 2. Select one or more endpoints
     #models
+      %input{:type => "checkbox", :name => "checkAll", :id => "checkAll"}
+      %label{:for => "checkAll"}
+        All
+      :javascript
+        $("#checkAll").click(function () {
+          if ($(this).prop('checked')){
+            $(".check").prop('checked', true);
+          }else{
+            $(".check").prop('checked', false);
+          };
+        });
       - @endpoints.each do |endpoint|
         %div{:id=>endpoint.gsub(/\s+/, "_")}
           %h4.head-back=endpoint
-          - @models.select{|m| m.endpoint == endpoint}.each do |model|
-            %div.row{:id => model.id}
-              %span.col-sm-4
-                %input{:type => "checkbox", :name => "selection[#{model.id}]", :id => "selection[#{model.species.gsub(/\s+/, "_")}]", :value => true, :disabled => false}
-                %label{:for => "selection[#{model.species.gsub(/\s+/, "_")}]"}
-                  = model.species
-              %span.col-sm-8
-                %a.btn.btn-default.btn-xs{:data=>{:toggle=>"collapse"}, :href=>"#details#{model.id}", :onclick=>"load#{model.id}Details('#{model}')", :id => "link#{model.id}", :style=>"font-size:small;"}
-                  Details | Validation
-                %img.h2{:src=>"/images/wait30trans.gif", :id=>"circle#{model.id}", :class=>"circle#{model.id}", :alt=>"wait", :style=>"display:none;"}
-            %div.panel-collapse.collapse{:id=>"details#{model.id}", :style=>"margin-left:1em;"}
-            :javascript
-              function load#{model.id}Details(model) {
-                button = document.getElementById("link#{model.id}");
-                image = document.getElementById("circle#{model.id}");
-                if ($('modeldetails#{model.id}').length == 0) {
-                  $(button).hide();
-                  $(image).show();
-                  aClient = new HttpClient();
-                  aClient.get("#{to("/predict/modeldetails/#{model.id}")}", function(response) {
-                    var details = document.createElement("modeldetails#{model.id}");
-                    details.innerHTML = response;
-                    document.getElementById("details#{model.id}").appendChild(details);
-                    $(button).show();
-                    $(image).hide();
-                    addExternalLinks();
-                  });
+          - unless endpoint =~ /^Oral/
+            - @models.select{|m| m.endpoint == endpoint}.each do |model|
+              %div.row{:id => model.id,:style=>"margin-bottom:1em;"}
+                %span.col-lg-4.col-md-4.col-sm-4.col-xs-4
+                  %input.check{:type => "checkbox", :name => "selection[#{model.id}]", :id => "selection[#{model.species.gsub(/\s+/, "_")}]", :value => true, :disabled => false}
+                  %label{:for => "selection[#{model.species.gsub(/\s+/, "_")}]"}
+                    = (endpoint =~ /mutagenicity/i ? "Consensus mutagenicity" : model.species)
+                %span.col-lg-8.col-md-8.col-sm-8.col-xs-8
+                  %a.btn.btn-default.btn-xs{:data=>{:toggle=>"collapse"}, :href=>"#details#{model.id}", :onclick=>"load#{model.id}Details('#{model}')", :id => "link#{model.id}", :style=>"font-size:small;"}
+                    %span.glyphicon.glyphicon-menu-right
+                    Details | Validation
+                  %img.h2{:src=>"/images/wait30trans.gif", :id=>"circle#{model.id}", :class=>"circle#{model.id}", :alt=>"wait", :style=>"display:none;"}
+              %div.panel-collapse.collapse{:id=>"details#{model.id}", :style=>"margin-left:1em;"}
+              :javascript
+                function load#{model.id}Details(model) {
+                  button = document.getElementById("link#{model.id}");
+                  span = button.childNodes[1];
+                  if (span.className == "glyphicon glyphicon-menu-right"){
+                    span.className = "glyphicon glyphicon-menu-down";
+                  } else if (span.className = "glyphicon glyphicon-menu-down"){
+                    span.className = "glyphicon glyphicon-menu-right";
+                  };
+                  image = document.getElementById("circle#{model.id}");
+                  if ($('modeldetails#{model.id}').length == 0) {
+                    $(button).hide();
+                    $(image).show();
+                    aClient = new HttpClient();
+                    aClient.get("#{to("/predict/modeldetails/#{model.id}")}", function(response) {
+                      var details = document.createElement("modeldetails#{model.id}");
+                      details.innerHTML = response;
+                      document.getElementById("details#{model.id}").appendChild(details);
+                      $(button).show();
+                      $(image).hide();
+                      addExternalLinks();
+                    });
+                  }
                 }
-              }
+          - else
+            %div.row{:id => "Cramer",:style=>"margin-bottom:1em;"}
+              %span.col-lg-4.col-md-4.col-sm-4.col-xs-4
+                %input.check{:type => "checkbox", :name => "selection[Cramer]", :id => "selection[Cramer]", :value => true, :disabled => false}
+                %label{:for => "selection[Cramer]"}
+                  Cramer rules
   %fieldset#bottom.well
     %div.row
       %div.col-md-2
diff --git a/views/prediction.haml b/views/prediction.haml
index b090be5..62bed8b 100644
--- a/views/prediction.haml
+++ b/views/prediction.haml
@@ -4,7 +4,14 @@
     $('.modal').on('hidden.bs.modal', function () {
       $(this).removeData('bs.modal');
     });
+    /*TableExport.prototype.bootstrap = ["btn", "btn-default", "btn-toolbar"];
+    var BootstrapTable = document.getElementById('overview');
+    new TableExport(BootstrapTable, {
+      ignoreCSS: ".ignore",
+      bootstrap: true,
+    });*/
   });
+
 %div.well
   %a.btn.btn-warning{:href => to('/predict')}
     %i.glyphicon.glyphicon-menu-left
@@ -15,83 +22,132 @@
     %table.table.table-bordered{:id=>"overview"}
       %tbody
         %tr
-          %td{:id=>"compound", :style=>"vertical-align:top;"}
-            %p= @compound.svg
+          %td{:id=>"compound"}
+            %b.title Compound
+            %p= embedded_svg @compound.svg, class: '.ignore', title: "#{@compound.smiles}"
             %p= @compound.smiles
           - @model_types = {}
           - @dbhit = {}
-          - @predictions.each_with_index do |prediction,i|
-            - type = @models[i].model.class.to_s.match("Classification") ? "Classification" : "Regression"
-            - @model_types[i] = type
-            - unit = @models[i].unit
-            %td{:style=>"vertical-align:top;white-space:nowrap;"}
-              %b{:class => "title"}
-                = "#{@models[i].endpoint.gsub('_', ' ')} (#{@models[i].species})"
-              
-              / check for prediction
-              - if prediction[:neighbors].size > 0
-                %p
-                / show model type (classification|regression)
-                %b Type:
-                = type
-                %p 
-                / check for database hit
-                - if prediction[:warning] =~ /\b(identical)\b/i
-                  - @dbhit[i] = true
-                  
-                  / show message about dbhit and measurements
+          - toxtree = @predictions.pop if @toxtree == true
+          - unless @predictions.blank?
+            - @predictions.each_with_index do |prediction,i|
+              - if prediction.dimension > 0
+                - sa_prediction = prediction[1]
+                - prediction = prediction[0]
+              - type = @models[i].model.class.to_s.match("Classification") ? "Classification" : "Regression"
+              - @model_types[i] = type
+              - unit = @models[i].unit
+              %td{:style=>"vertical-align:top;white-space:nowrap;"}
+                %b.title
+                  = (sa_prediction ? "Consensus mutagenicity" : "#{@models[i].endpoint.gsub('_', ' ')} (#{@models[i].species})")
+                / check kazius
+                - if sa_prediction
+                  - hash = sa_prediction[:prediction]
+                  - confidence = sa_prediction[:confidence]
+                  %p
+                  %b Structural alerts:
                   %p
-                    %b Compound is part of the training dataset
-                    %p
-                    %b Measured activity:
-                    %br
-                    - if prediction[:measurements].is_a?(Array)
-                      = (type == "Regression") ? prediction[:measurements].collect{|value| "#{value.delog10} (#{unit})</br>#{@compound.mmol_to_mg(value.delog10)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : prediction[:measurements].join(", ")
-                    - else
-                      = (type == "Regression") ? "#{prediction[:measurements].delog10} (#{unit})</br>#{@compound.mmol_to_mg(prediction[:measurements].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:measurements]
-                
-                - else
-                  - @dbhit[i] = false
-                
-                / show prediction
-                %p
                   %b Prediction:
-                  / prediction popover
-                  -#%a.btn.glyphicon.glyphicon-info-sign{:href=>"#", :title=>"Prediction", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"<p>lazar searches the training dataset for similar compounds (neighbors) and calculates the prediction from their experimental activities.<p><b>Classification:</b></br>Majority vote of neighbor activities weighted by similarity.<p><b>Regression:</b></br>Prediction from a local partial least squares regression model with neighbor activities weighted by similarity.<p><a href=\"http://www.frontiersin.org/Journal/10.3389/fphar.2013.00038/abstract\", target=\"_blank\"> Original publication</a>."}}
                   %br
-                  = (type == "Regression") ? "#{prediction[:value].delog10} (#{unit})</br>#{@compound.mmol_to_mg(prediction[:value].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
+                  =(hash[:prediction] == true ? "mutagenic" : "non-mutagenic")
+                  %p
+                  %b Confidence:
+                  %br
+                  =confidence.to_f.signif(3)
+                  %p
+                  %b Structural alerts for mutagenicity:
+                  %br
+                  =hash[:matches].flatten.first
+                  %p
+                / check for prediction
+                - if prediction[:neighbors] and !prediction[:value].nil?
+                  %b.title= ("Lazar #{@models[i].endpoint.gsub('_', ' ').downcase} (#{@models[i].species}):" if sa_prediction)
+                  %p
+                  / show model type (classification|regression)
+                  %b Type:
+                  = type
+                  %p 
+                  / check for database hit
+                  - if prediction[:info] =~ /\b(identical)\b/i
+                    - @dbhit[i] = true
+                    / show message about dbhit and measurements
+                    %p
+                      :plain
+                        This compound was part of the training dataset. <i>All</i> information </br>
+                        from this compound was removed from the training data before the </br>
+                        prediction, to obtain unbiased results.
+                      %p
+                      %b Measured activity:
+                      %br
+                      - if prediction[:measurements].is_a?(Array)
+                        = (type == "Regression") ? prediction[:measurements].collect{|value| "#{value.delog10.signif(3)} (#{unit})</br>#{@compound.mmol_to_mg(value.delog10).signif(3)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("</br>") : prediction[:measurements].join(", ")
+                      - else
+                        = (type == "Regression") ? "#{prediction[:measurements].delog10.signif(3)} (#{unit})</br>#{@compound.mmol_to_mg(prediction[:measurements].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:measurements]
+                  
+                  - else
+                    - @dbhit[i] = false
                   
-                  / show prediction interval or probability
+                  / show prediction
                   %p
-                  - if type == "Regression"
-                    %b 95% Prediction interval:
-                    - interval = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
-                    / prediction interval popover
-                    -#%a.btn.glyphicon.glyphicon-info-sign{:href=>"#", :title=>"Prediction intervall", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"An estimate of prediction uncertainty. The \"real\" value should be with 95% probability within the prediction interval."}}
-                    %br
-                    = interval.nil? ? "--" : "#{interval[1].delog10} - #{interval[0].delog10} (#{unit})"
+                    %b Prediction:
                     %br
-                    = "#{@compound.mmol_to_mg(interval[1].delog10)} - #{@compound.mmol_to_mg(interval[0].delog10)} #{(unit =~ /\b(mol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" if !prediction[:prediction_interval].nil?
-                  - else
-                    %b Probability:
-                    - unless prediction[:probabilities].nil?
+                    = (type == "Regression") ? "#{prediction[:value].delog10.signif(3)} (#{unit})</br>#{@compound.mmol_to_mg(prediction[:value].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value]
+                    
+                    / show prediction interval or probability
+                    %p
+                    - if type == "Regression"
+                      %b 95% Prediction interval:
+                      - interval = (prediction[:prediction_interval].nil? ? nil : prediction[:prediction_interval])
+                      %br
+                      = interval.nil? ? "--" : "#{interval[1].delog10.signif(3)} - #{interval[0].delog10.signif(3)} (#{unit})"
                       %br
-                      = "#{prediction[:probabilities].keys[0]}: #{prediction[:probabilities].values[0]}"
+                      = "#{@compound.mmol_to_mg(interval[1].delog10).signif(3)} - #{@compound.mmol_to_mg(interval[0].delog10).signif(3)} #{(unit =~ /\b(mmol\/L)\b/) ? "(mg/L)" : "(mg/kg_bw/day)"}" if !interval.nil?
+                    - else
+                      %b Probability:
+                      - unless prediction[:probabilities].nil?
+                        %br
+                        = "#{prediction[:probabilities].keys[0]}: #{prediction[:probabilities].values[0].signif(3)}"
+                        - if prediction[:probabilities].size == 2
+                          %br
+                          = "#{prediction[:probabilities].keys[1]}: #{prediction[:probabilities].values[1].signif(3)}"
+                  
+                  / show warnings and info
+                  -#%p
+                    - if !prediction[:info].blank?
+                      %b Info:
                       %br
-                      = "#{prediction[:probabilities].keys[1]}: #{prediction[:probabilities].values[1]}"
-                    / probability popover
-                    -#%a.btn.glyphicon.glyphicon-info-sign{:href=>"#", :title=>"Confidence", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"Indicates the applicability domain of a model. Predictions with a high confidence can be expected to be more reliable than predictions with low confidence. Confidence values may take any value between 0 and 1. For most models confidence > 0.025 is a sensible (hard) cutoff to distinguish between reliable and unreliable predictions."}}
-                
-                / show warnings
-                %p
-                - if !prediction[:warning].nil?
-                  %b Warnings:
-                  %a.btn.glyphicon.glyphicon-info-sign{:href=>"javascript:void(0)", :title=>"Warnings", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"auto", html:"true", content:"#{prediction[:warning]}"}}
-              - else
-                - @dbhit[i] = false
-                %p
-                  = "Not enough similar compounds </br>in training dataset."
+                      %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
+                    - if !prediction[:warnings].blank?
+                      %b Warnings:
+                      - prediction[:warnings].uniq.each do |warning|
+                        %br
+                        %p=warning.sub(/,/, ",<br>")
+                - else
+                  %p
+                  - if !prediction[:info].blank?
+                    %b Info:
+                    %br
+                    %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
+                  - if !prediction[:warnings].blank?
+                    %b Warnings:
+                    - prediction[:warnings].uniq.each do |warning|
+                      %p=warning.sub(/,/, ",<br>")
+
+          / show Cramer rules if checked
+          - if @toxtree == true
+            %td{:style=>"vertical-align:top;white-space:nowrap;"}
+              %b.title Oral toxicity (Cramer rules)
+              %p
+              %b Cramer rules:
+              %br
+              =toxtree.first["Cramer rules"]
+              %p
+              %b Cramer rules, with extensions:
+              %br
+              =toxtree.last["Cramer rules, with extensions"]
 
-  / always show the neighbors table, message is given there  
-  = haml :neighbors, :layout => false, :model_type => @model_types, :dbhit => @dbhit
+  / always show the neighbors table, message is given there. Except only Cramer is selected.
+  - unless @predictions.blank?
+    = haml :neighbors, :layout => false, :model_type => @model_types, :dbhit => @dbhit
+    
 
diff --git a/views/significant_fragments.haml b/views/significant_fragments.haml
deleted file mode 100644
index bd3598d..0000000
--- a/views/significant_fragments.haml
+++ /dev/null
@@ -1,66 +0,0 @@
-%div.modal-body{:style=>"padding:10px;"}
-  %button.close{ :type=>" button", data: { dismiss:"modal"}} &times;
-  - if @type =~ /classification/i
-    %div.row
-      %div.col-md-4
-        %h3{:style=>"margin-left:8px;"}
-          Significant fragments:
-        %img{:src=>"#{@compound.uri}/image", :alt=>"#{@compound.smiles}", :title=>"#{@compound.smiles}", :width=>"300px", :heigth=>"300px"}
-      - if !@significant_fragments.empty?
-        %div.col-md-8
-          %table{:id => "sf"}
-            %tr
-              / @value_map => hash; interpret the effect
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                Predominantly in compounds with activity "inactive"
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                p value
-              - @significant_fragments.each do |fragments|
-                / fragments == [effect, smarts, pValue]
-                / fragments[0] = effect
-                /- $logger.debug "effect:\t#{fragments[0]}\n"
-                - if fragments[0] == @value_map.index("inactive")
-                  %tr
-                    %td
-                      / fragments[1] = smarts 
-                      = fragments[1]
-                      -#%img{:src => "http://smartsview.de/smartsview/auto/png/1/both/#{CGI.escape(fragments[1])}", :class => "smarts"}
-                    %td
-                      /fragments[2] = pValue
-                      = fragments[2]
-            %tr
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                Predominantly in compounds with activity "active"   
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                p value
-              - @significant_fragments.each do |fragments|
-                / fragments == [effect, smarts, pValue]
-                - if fragments[0] == @value_map.index("active")
-                  %tr
-                    %td
-                      -#%img{:src => "http://smartsview.de/smartsview/auto/png/1/both/#{CGI.escape(fragments[1])}", :class => "smarts"}
-                      = fragments[1]
-                    %td
-                      = fragments[2]
-    %br
-  - if @type =~ /regression/i
-    %div.row
-      %div.col-md-4
-        %h3
-          Descriptors:
-        %img{:src=>"#{@compound.uri}/image", :alt=>"#{@compound.smiles}", :title=>"#{@compound.smiles}", :width=>"300px", :heigth=>"300px"}
-      - if !@significant_fragments.empty?
-        %div.col-md-8
-          %table{:id =>"de"}
-            %tr
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                Descriptor
-              %th{:style=>"border:2px solid #E6E6E6;"}
-                value
-              - @significant_fragments.each do |fragments|
-                %tr
-                  %td
-                    = fragments[0]
-                  %td
-                    = fragments[1][0].round(3)
-    %br
diff --git a/views/style.scss b/views/style.scss
index 2c84781..ac070a1 100644
--- a/views/style.scss
+++ b/views/style.scss
@@ -1,3 +1,29 @@
+@media (min-width: 320px){
+  .page-header{
+    img.media-object{
+      margin-left:0;
+    }
+    background-color: #fff;
+    padding:10px 0 10px 0;
+    margin: 0;
+    text-align:left;
+    //display:inline-block;
+    width:100%;
+  }
+}
+@media (min-width: 480px){
+  .page-header{
+    img.media-object{
+      margin-left:1em;
+    }
+    background-color: #fff;
+    padding:20px 0 20px 0;
+    margin: 0;
+    text-align:center;
+    //display:inline-block;
+    width:100%;
+  }
+}
 body {
   background-color:#E7E7E7;
 }
@@ -9,14 +35,13 @@ h4.head-back, h5.head-back{
 }
 .nav-tabs {
   background-color: #E7E7E7;
-  margin-bottom: 0;
 
   li.active a:hover {
     background-color: #f5f5f5;
   }
 
   li a {
-    height: 5em;
+    height: 7em;
   }
 }
 img {
@@ -40,6 +65,9 @@ img {
 .tablesorter-bootstrap thead .sorter-false {
   cursor: default;
 }
+.tablesorter-bootstrap thead {
+  background-color: #E7E7E7;
+}
 ul.share-buttons{
   list-style: none;
 }
@@ -50,24 +78,15 @@ ul.share-buttons{
 .dropdown-menu a {
   padding: 0 2px 1px 2px !important;
 }
-.page-header{
-  background-color: #fff;
-  padding:20px 0 20px 0;
-  margin: 0;
-  text-align:center;
-  display:inline-block;
-  width:100%;
-}
 .share{
   width: 30px;
   padding-right: 5px;
 }
 supporters{
-  background-color: white;
   text-align:center;
   img{
     width: 200px;
-    margin-right: 1em;
+    margin: 1em;
   }
 }