:javascript $(document).ready(function(){ $('[data-toggle="popover"]').popover(); $('.modal').on('hidden.bs.modal', function () { $(this).removeData('bs.modal'); }); $('.modal').on('show.bs.modal', function(e){ var button = $(e.relatedTarget); var modal = $(this); modal.find('.modal-content').load(button.data("remote")); }); }); %div.card %a.btn.btn-warning{:href => to('/predict')} %span.fa.fa-caret-left New Prediction %div.card.bg-light %div.card-body %h3.card-title Prediction Results: %div.table-responsive %table.table.table-bordered{:id=>"overview"} %tbody %tr %td.align-items-center{:id=>"compound"} %a.btn.btn-link{:href => "#details0", data: { toggle: "modal", remote: to("/prediction/#{@compound.id}/details"), :id=>"link01"}} = @compound.svg %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 %b{:class => "title"} = "#{@models[i].endpoint.gsub('_', ' ')} (#{@models[i].species})" / check for prediction - if prediction[:neighbors] and !prediction[:value].nil? %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. All information
from this compound was removed from the training data before the
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})
#{@compound.mmol_to_mg(value.delog10).signif(3)} #{unit =~ /mmol\/L/ ? "(mg/L)" : "(mg/kg_bw/day)"}"}.join("
") : prediction[:measurements].join(", ") - else = (type == "Regression") ? "#{prediction[:measurements].delog10.signif(3)} (#{unit})
#{@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 %p %b Prediction: / prediction popover %a.btn.fa.fa-info-circle{:href=>"javascript:void(0)", :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.


\"DOI\""}} %br = (type == "Regression") ? "#{prediction[:value].delog10.signif(3)} (#{unit})
#{@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]) / prediction interval popover %a.btn.fa.fa-info-circle{:href=>"javascript:void(0)", :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.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 !interval.nil? - else %b Probability: / probability popover %a.btn.fa.fa-info-circle{:href=>"javascript:void(0)", :title=>"Pobability", :tabindex=>"0", data: {trigger:"focus", toggle:"popover", placement:"left", html:"true", content:"Probability that the prediction belongs to one of the given classes."}} - 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 %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",
") - if !prediction[:warnings].blank? %b Warnings: - prediction[:warnings].uniq.each do |warning| %p=warning #.sub(/,/, ",
") /%p=warning.sub(/substances/, "substances
").sub(/prediction\:/, "prediction\:
") - else %br - if !prediction[:info].blank? %b Info: %br %p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",
") - if !prediction[:warnings].blank? %b Warnings: - prediction[:warnings].uniq.each do |warning| %br %p=warning.sub(/,/, ",
") / always show the neighbors table, message is given there = haml :neighbors, :layout => false, :model_type => @model_types, :dbhit => @dbhit %div.modal.fade{:id=>"details0", :tabindex=>"-1", :role=>"dialog"} %div.modal-dialog.modal-lg{:role=>"document"} %div.modal-content