From a348f222c0b32bbb308083bb03127fe55b1563dc Mon Sep 17 00:00:00 2001
From: gebele <gebele@in-silico.ch>
Date: Fri, 30 Oct 2015 08:26:04 +0000
Subject: fixed weight for multiple database hits in prediction

---
 application.rb        | 23 +++++++++++++++++------
 views/batch.haml      | 12 +++++++-----
 views/prediction.haml | 10 +++++++---
 3 files changed, 31 insertions(+), 14 deletions(-)

diff --git a/application.rb b/application.rb
index 1763e3a..fc7e415 100644
--- a/application.rb
+++ b/application.rb
@@ -203,22 +203,33 @@ get '/predict/?:csv?' do
       prediction = array[1]
       compound = key.smiles
       mw = key.molecular_weight
-      weight = Compound.from_smiles(compound).mmol_to_mg(prediction[:value], mw)
       endpoint = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
       if prediction[:confidence] == "measured"
-        type = ""
-        pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
-        confidence = "measured activity"
+        if prediction[:value].is_a?(Array)
+          prediction[:value].each do |value|
+            type = ""
+            weight = Compound.from_smiles(compound).mmol_to_mg(value, mw)
+            pred = value.numeric? ? "#{'%.2e' % value} (#{model.unit}) | #{'%.2e' % weight} (mg/kg_bw/day)" : value
+            confidence = "measured activity"
+            @csv += "\"#{compound}\",\"#{endpoint}\",\"#{type}\",\"#{pred}\",\"#{confidence}\"\n"
+          end
+        else
+          type = ""
+          weight = Compound.from_smiles(compound).mmol_to_mg(prediction[:value], mw)
+          pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
+          confidence = "measured activity"
+        end
       elsif prediction[:neighbors].size > 0
+        weight = Compound.from_smiles(compound).mmol_to_mg(prediction[:value], mw)
         type = model.model.class.to_s.match("Classification") ? "Classification" : "Regression"
-        pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} #{model.unit} | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
+        pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
         confidence = prediction[:confidence]
       else
         type = ""
         pred = "Not enough similar compounds in training dataset."
         confidence = ""
       end
-      @csv += "\"#{compound}\",\"#{endpoint}\",\"#{type}\",\"#{pred}\",\"#{confidence}\"\n"
+      @csv += "\"#{compound}\",\"#{endpoint}\",\"#{type}\",\"#{pred}\",\"#{confidence}\"\n" unless prediction[:value].is_a?(Array)
     end
   end
   @csv
diff --git a/views/batch.haml b/views/batch.haml
index f593188..9bfa67e 100644
--- a/views/batch.haml
+++ b/views/batch.haml
@@ -33,10 +33,13 @@
               %p
               - if prediction[:confidence] == "measured"
                 %p
-                / TODO fix scientific notation from database
-                %b Measured activity:
-                = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % compound.mmol_to_mg(prediction[:value], mw)} (mg/kg_bw/day)" : prediction[:value]
-                %p Compound is part of the training dataset
+                  %b Measured activity:
+                - if prediction[:value].is_a?(Array)
+                  = prediction[:value][0].numeric? ? prediction[:value].collect{|v| weight = compound.mmol_to_mg(v, mw); '%.2e' % v + " (#{model.unit})"+" | #{'%.2e' % weight} (mg/kg_bw/day)"}.join("</br>") : prediction[:value].join(", ")
+                - else
+                  = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % compound.mmol_to_mg(prediction[:value], mw)} (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)
@@ -44,7 +47,6 @@
                 = model.model.class.to_s.match("Classification") ? "Classification" : "Regression"
                 %br
                 %b Prediction:
-                / TODO scientific notation
                 = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % compound.mmol_to_mg(prediction[:value], mw)} (mg/kg_bw/day)" : prediction[:value]
                 %br
                 / TODO probability
diff --git a/views/prediction.haml b/views/prediction.haml
index 11d542e..a74b95a 100644
--- a/views/prediction.haml
+++ b/views/prediction.haml
@@ -31,10 +31,14 @@
               - if prediction[:confidence] == "measured"
                 - @dbhit[i] = true
                 %p
-                / TODO fix scientific notation from database
                 %b Measured activity:
-                = (type == "Regression") ? "#{"%.2e" % prediction[:value]} (#{@models[i].unit}) | #{'%.2e' % @compound.mmol_to_mg(prediction[:value], mw)} (mg/kg_bw/day)" : prediction[:value]
-                %p Compound is part of the training dataset
+                - 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, mw); '%.2e' % v + " (#{@models[i].unit})"+"|#{'%.2e' % weight} (mg/kg_bw/day)"}.join("</br>") : prediction[:value].join(", ")
+                - else
+                  = (type == "Regression") ? "#{"%.2e" % prediction[:value]} (#{@models[i].unit}) | #{'%.2e' % @compound.mmol_to_mg(prediction[:value], mw)} (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)
-- 
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