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%div.card
%a.btn.btn-outline-info{:href => "//#{ENV['VIRTUAL_HOST']}/predict"}
%span.fa.fa-caret-left
New Prediction
%div.card.bg-light
%div.card-body
%h3.card-title Prediction:
%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: "//#{ENV['VIRTUAL_HOST']}/prediction/#{@compound.id}/details", :id=>"link01"}}
= embedded_svg(@compound.svg, :title=>"click for details")
%p= @compound.smiles
- if @compound.cid && @compound.cid != "0"
%p
%a{:href=>PUBCHEM_CID_URI+@compound.cid, :rel => "external"}
PubChem
%span.fa.fa-xs.fa-external-link
- @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. <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
%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:"<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>.<hr></hr><a href=\"https://doi.org/10.3389/fphar.2013.00038\", target=\"_blank\"><img src=\"https://zenodo.org/badge/DOI/10.3389/zenodo.10.3389.svg\" alt=\"DOI\"></a>"}}
%br
= (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
- if type == "Regression"
%p
%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?
%p
%b Confidence:
%br
= prediction[:confidence]
- else
%p
%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)}"
%p
%b Confidence:
%br
= prediction[:confidence]
/ show warnings and info
%p
- unless @dbhit[i] || prediction[:info].blank?
%b Info:
%br
%p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
- unless prediction[:warnings].blank?
- warning = prediction[:warnings].last
%b Warnings:
%br
%p=warning#.sub(/,/, ",<br>")
- else
%br
- unless @dbhit[i] || prediction[:info].blank?
%b Info:
%br
%p=prediction[:info].sub(/\'.*\'/,"").sub(/,/, ",<br>")
- unless prediction[:warnings].blank?
- warning = prediction[:warnings].last
%b Warnings:
%br
%p=warning#.sub(/,/, ",<br>")
/ 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
|
