:javascript $(document).ready(function(){ $('[data-toggle="popover"]').popover(); $('.modal').on('hidden.bs.modal', function () { $(this).removeData('bs.modal'); }); }); %div.well %a.btn.btn-warning{:href => to('/predict')} %i.glyphicon.glyphicon-menu-left New Prediction / displays all prediction result in first table %h3 Prediction Results: %div.table-responsive %table.table.table-bordered{:id=>"overview"} %tbody %tr %td{:id=>"compound", :style=>"vertical-align:top;"} %p= @compound.svg %p= @compound.smiles - mw = @compound.molecular_weight - @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})" %p - if prediction[:confidence] == "measured" - @dbhit[i] = true %p %b Measured activity: - p prediction[:value] - if prediction[:value].is_a?(Array) = (type == "Regression") ? prediction[:value].collect{|v| weight = Compound.from_smiles(@compound.smiles).mmol_to_mg(v); '%.2e' % v + " (#{unit})"+", #{'%.2e' % weight} #{unit == "mmol/L" ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("
") : prediction[:value].join(", ") - else = (type == "Regression") ? "#{"%.2e" % prediction[:value]} (#{unit}), #{'%.2e' % @compound.mmol_to_mg(prediction[:value])} #{(unit == "mmol/L") ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value] %p %b Compound is part of the training dataset - elsif prediction[:neighbors].size > 0 %p / model type (classification|regression) %b Type: = type %br %b Prediction: = (type == "Regression") ? "#{'%.2e' % prediction[:value]} (#{unit}) , #{'%.2e' % @compound.mmol_to_mg(prediction[:value])} #{(unit == "mmol/L") ? "(mg/L)" : "(mg/kg_bw/day)"}" : prediction[:value] / tabindex=0 seems the best fix for FF|S browsers on OSX better than trigger="click focus" which ends up in double click for FF. / prediction popover %a.btn.glyphicon.glyphicon-info-sign{:href=>"#", :title=>"Prediction", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"

lazar searches the training dataset for similar compounds (neighbors) and calculates the prediction from their experimental activities.

Classification:
Majority vote of neighbor activities weighted by similarity.

Regression:
Prediction from a local partial least squares regression model with neighbor activities weighted by similarity.

Original publication."}} %br - if type == "Regression" %b 95% Prediction interval: - interval = prediction[:prediction_interval].nil? ? " - - " : prediction[:prediction_interval].collect{|i| i.round(2)} %br = "#{interval[0]} - #{interval[1]} (#{unit}), #{'%.2e' % @compound.mmol_to_mg(interval[0])} - #{'%.2e' % @compound.mmol_to_mg(interval[1])} #{(unit == "mmol/L") ? "(mg/L)" : "(mg/kg_bw/day)"}" / prediction intervall 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."}} - else %b Confidence: = prediction[:confidence].round(2) unless prediction[:confidence].nil? / confidence 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."}} %p /TODO add tooltip for significant ftagments and descriptors / - if @model_type[i] =~ /classification/i && (p.data_entries[0][1] != nil && p.data_entries[0][1] != 0.0) / Significant fragments: / %a.btn.btn-default.btn-sm{:id=>"linkSigFragments", :href => "#detailsTop", :tabindex=>"0", data: { toggle: "modal", remote: to("/prediction/#{CGI.escape(@model_uri)}/#{@model_type[i]}/#{CGI.escape(@compound.uri)}/fingerprints")}} Significant fragments / - if @model_type[i] =~ /regression/i && (p.data_entries[0][1] != nil && p.data_entries[0][1] != 0.0) / Descriptors / %a.btn.btn-default.btn-sm{:id=>"linkDescriptors", :href => "#detailsTop", :tabindex=>"0", data: { toggle: "modal", remote: to("/prediction/#{CGI.escape(@model_uri)}/#{@model_type[i]}/#{CGI.escape(@compound.uri)}/fingerprints")}} Descriptors / %p %p - else - @dbhit[i] = false %p = "Not enough similar compounds
in training dataset." / always show the neighbors table, message is given there = haml :neighbors, :layout => false, :model_type => @model_types, :dbhit => @dbhit