add table for "Physicochemical filters" in compound page

Former-commit-id: 7cd557d92730d0d98533ebf3c5a434ac60cf796e

ippisite/ippidb/models.py

@@ -351,6 +351,59 @@ class Compound(models.Model):
             pdb_ids.add(ca.pdb_id)
         return pdb_ids
 
+    @property
+    def hba_hbd(self):
+        return self.nb_acceptor_h + self.nb_donor_h
+
+    @property
+    def lipinsky_mw(self):
+        return self.molecular_weight <= 500
+
+    @property
+    def lipinsky_hba(self):
+        return self.nb_acceptor_h <= 10
+
+    @property
+    def lipinsky_hbd(self):
+        return self.nb_donor_h <= 5
+
+    @property
+    def lipinsky_a_log_p(self):
+        return self.a_log_p <= 5
+
+    @property
+    def lipinsky_global(self):
+        return int(self.lipinsky_mw) + int(self.lipinsky_hba) + \
+            int(self.lipinsky_hbd) + int(self.lipinsky_a_log_p) >= 3
+
+    @property
+    def veber_hba_hbd(self):
+        return self.nb_acceptor_h + self.nb_donor_h <= 12
+
+    @property
+    def veber_tpsa(self):
+        return self.tpsa <= 140
+
+    @property
+    def veber_rb(self):
+        return self.nb_rotatable_bonds <= 10
+
+    @property
+    def veber_global(self):
+        return self.veber_rb and (self.veber_hba_hbd or self.veber_tpsa)
+
+    @property
+    def pfizer_a_log_p(self):
+        return self.a_log_p <= 3
+
+    @property
+    def pfizer_tpsa(self):
+        return self.tpsa >= 75
+
+    @property
+    def pfizer_global(self):
+        return self.pfizer_a_log_p and self.pfizer_tpsa
+
 class MDDRActivityClass(models.Model):
     name = models.CharField('Activity Class', max_length=100, unique=True)
 

ippisite/ippidb/templates/compound_card.html

@@ -26,18 +26,6 @@
             <div class="card">
                <div class="card-body">
                {% include "pubchem_img.html" %}
-<!--
-               <div id="{{ compound.id }}_smilesdisplay"
-                   data-widget="Kekule.ChemWidget.Viewer2D" data-auto-size="true" data-padding="20"
-                   data-toolbar-evoke-modes="[0]">
-               </div>
-               <textarea rows="10" cols="50" id="{{ compound.id }}_smilesvalue" style="display:none;">{{ compound.canonical_smile }}</textarea>  
-               <script>
-                $(window).on('load', function(){
-                  kekule_display('{{ compound.id }}_smilesvalue','{{ compound.id }}_smilesdisplay')
-                });
-               </script>
--->
                <ul class="list-group">
                    <li class="list-group-item">Common name: {{ compound.common_name }}</li>
                    <li class="list-group-item">Canonical SMILES: {{ compound.canonical_smile }}</li>
@@ -90,6 +78,68 @@
             </div>
           </div>
           <div class="tab-pane fade" id="v-pills-pharmacology" role="tabpanel" aria-labelledby="v-pills-pharmacology-tab">
+            <div class="row">
+            <table class="table table-sm col-sm-12">
+              <thead>
+                <tr>
+                  <th class="col-sm-3" scope="col">Descriptor</th>
+                  <th class="col-sm-3" scope="col">Lipinski's RO5</th>
+                  <th class="col-sm-3" scope="col">Veber</th>
+                  <th class="col-sm-3" scope="col">Pfizer's 3/75</th>
+                </tr>
+              </thead>
+              <tbody>
+                <tr>
+                  <th scope="row">Global</th>
+                  <td class="{% if compound.lipinsky_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+                  <td class="{% if compound.veber_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+                  <td class="{% if compound.pfizer_global %}bg-success{% else %}bg-danger{% endif %}"></td>
+                </tr>
+                <tr>
+                  <th scope="row">MW</th>
+                  <td class="{% if compound.lipinsky_mw %}bg-success{% else %}bg-danger{% endif %}" title="Molecular weight <= 500g/mol">{{ compound.molecular_weight }}g/mol</td>
+                  <td class="bg-light"></td>
+                  <td class="bg-light"></td>
+                </tr>
+                <tr>
+                  <th scope="row">HBA</th>
+                  <td class="{% if compound.lipinsky_hba %}bg-success{% else %}bg-danger{% endif %}" title="HBA <= 10">{{ compound.nb_acceptor_h  }}</td>
+                  <td class="bg-light"></td>
+                  <td class="bg-light"></td>
+                </tr>
+                <tr>
+                  <th scope="row">HBD</th>
+                  <td class="{% if compound.lipinsky_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD <= 5">{{ compound.nb_donor_h  }}</td>
+                  <td class="bg-light"></td>
+                  <td class="bg-light"></td>
+                </tr>
+                <tr>
+                  <th scope="row">HBA + HBD</th>
+                  <td class="bg-light"></td>
+                  <td class="{% if compound.veber_hba_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD + HBA <= 12">{{ compound.hba_hbd }}</td>
+                  <td class="bg-light"></td>
+                </tr>
+                <tr>
+                  <th scope="row">AlogP</th>
+                  <td class="{% if compound.lipinsky_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 5">{{ compound.a_log_p  }}</td>
+                  <td class="bg-light"></td>
+                  <td class="{% if compound.pfizer_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 3">{{ compound.a_log_p  }}</td>
+                </tr>
+                <tr>
+                  <th scope="row">TPSA</th>
+                  <td class="bg-light"></td>
+                  <td class="{% if compound.veber_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 140">{{ compound.tpsa  }}</td>
+                  <td class="{% if compound.pfizer_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 75">{{ compound.tpsa  }}</td>
+                </tr>
+                <tr>
+                  <th scope="row">RB</th>
+                  <td class="bg-light"></td>
+                  <td class="{% if compound.veber_rb %}bg-success{% else %}bg-danger{% endif %}" title="RB <= 10">{{ compound.nb_rotatable_bonds }}</td>
+                  <td class="bg-light"></td>
+                </tr>
+              </tbody>
+            </table>
+            </div>
           </div>
           <div class="tab-pane fade" id="v-pills-pharmacokinetics" role="tabpanel" aria-labelledby="v-pills-pharmacokinetics-tab">
           </div>