From be9d7e0dd360328d3ef7db77128527c40819cc1c Mon Sep 17 00:00:00 2001
From: gebele <gebele@in-silico.ch>
Date: Mon, 17 Jun 2019 10:21:24 +0000
Subject: add PubChem links for compound cid

---
 application.rb        |  1 +
 views/neighbors.haml  | 12 ++++++------
 views/prediction.haml |  4 ++++
 3 files changed, 11 insertions(+), 6 deletions(-)

diff --git a/application.rb b/application.rb
index 73ec11a..a2ec091 100644
--- a/application.rb
+++ b/application.rb
@@ -3,6 +3,7 @@ require_relative 'qmrf_report.rb'
 require_relative 'task.rb'
 require_relative 'helper.rb'
 include OpenTox
+PUBCHEM_CID_URI = PUBCHEM_URI.split("/")[0..-3].join("/")+"/compound/"
 
 [
   "api.rb",
diff --git a/views/neighbors.haml b/views/neighbors.haml
index c4f3b94..91b5f57 100644
--- a/views/neighbors.haml
+++ b/views/neighbors.haml
@@ -20,8 +20,6 @@
                     %tr
                       %th{:scope=>"col"}
                         Compound
-                      %th{:scope=>"col"}
-                        SMILES
                       %th{:scope=>"col"}
                         Measured Activity
                         %a.btn.fa.fa-info-circle{: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;"}
@@ -38,8 +36,6 @@
                         %td
                           %a.btn.btn-link{:href => "#details#{j+1}", data: { toggle: "modal", remote: to("/prediction/#{CGI.escape(c.id.to_s)}/details"), :id=>"link#{j+1}#{count}"}}
                             = embedded_svg(c.svg, :title=>"click for details")
-                        %td
-                          %p= c.smiles
                         
                         / Measured Activity
                         %td
@@ -48,6 +44,10 @@
                           - else
                             - 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]
+                          %p
+                            %a{:href=>PUBCHEM_CID_URI+c.cid, :rel => "external"}
+                              PubChem
+                              %span.fa.fa-xs.fa-external-link
                         / Similarity = tanimoto
                         %td
                           = neighbor[:similarity].round(3)
@@ -80,8 +80,8 @@
           shouldSwitch = false;
           /* Get the two elements you want to compare,
           one from current row and one from the next: */
-          x = rows[i].getElementsByTagName("TD")[3];
-          y = rows[i + 1].getElementsByTagName("TD")[3];
+          x = rows[i].getElementsByTagName("TD")[2];
+          y = rows[i + 1].getElementsByTagName("TD")[2];
           // Check if the two rows should switch place:
           if (parseFloat(x.innerHTML) < parseFloat(y.innerHTML)) {
             // If so, mark as a switch and break the loop:
diff --git a/views/prediction.haml b/views/prediction.haml
index 2a315f9..23d27ba 100644
--- a/views/prediction.haml
+++ b/views/prediction.haml
@@ -25,6 +25,10 @@
               %a.btn.btn-link{:href => "#details0", data: { toggle: "modal", remote: to("/prediction/#{@compound.id}/details"), :id=>"link01"}}
                 = embedded_svg(@compound.svg, :title=>"click for details")
               %p= @compound.smiles
+              %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|
-- 
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