Merge pull request #12 from navanchauhan/rdkit-api

added Molecule Properties and Alerts

3 files changed, 83 insertions, 2 deletions

diff --git a/app/templates/base.html b/app/templates/base.html
index e4ae447..0936f80 100644
--- a/app/templates/base.html
+++ b/app/templates/base.html
@@ -29,6 +29,15 @@
           <li class="{{ 'nav-item active' if active_page == 'about' else 'nav-item' }}">
             <a class="nav-link" href="{{ url_for('about') }}">About</a>
           </li>
+          <li class="{{ 'nav-item dropdown active' if active_page == 'analyse' else 'nav-item dropdown' }}">
+            <a class="nav-link dropdown-toggle" href="#" id="navbarDropdown" role="button" data-toggle="dropdown" aria-haspopup="true" aria-expanded="false">
+              Analyse
+            </a>
+            <div class="dropdown-menu" aria-labelledby="navbarDropdown">
+              <a class="dropdown-item" href="{{ url_for('propalert') }}">Property and Alerts</a>
+              <a class="dropdown-item" href="#">Druggability</a>
+            </div>
+          </li>
           <li class="{{ 'nav-item dropdown active' if active_page == 'dock' else 'nav-item dropdown' }}">
             <a class="nav-link dropdown-toggle" href="#" id="navbarDropdown" role="button" data-toggle="dropdown" aria-haspopup="true" aria-expanded="false">
               Dock and Report
diff --git a/app/templates/home.html b/app/templates/home.html
index 7e0e352..d67cac7 100644
--- a/app/templates/home.html
+++ b/app/templates/home.html
@@ -5,7 +5,7 @@
     <h2>Curie Web Demo</h2>
     <p>Curie-Web is a part of The Curie Project which aims to make the process of Computer-Aided Drug Design as fast as possible.</p>
     <p>The following are the currently active modules</p>
-    <h3>Docking</h3>
+    <h3>Dock and Generate Reports</h3>
     <ul>
         <li><a href="{{ url_for('dock_manual') }}">Dock and Report (Manual)</a> - You can enter your AutoDock Vina configuration, upload the PDBQT files and it will perform the molecular docking and generate a PDF with proper visualisations and protein-interaction profillings (Using PLIP) </li>
         <li><a href="{{ url_for('dock_automatic') }}">Dock and Report (Automatic)</a> - You just enter in the PDB Code, target compound's SMILES structure and name, it will automatically find a binding location and then perform docking and report generation</li>
@@ -16,13 +16,19 @@
         <li><a href="{{ url_for('generate') }}">Generate</a> - You can use this to generate completely new compounds</li>
     </ul>
 
-    <h3>Researching</h3>
+    <h3>Research</h3>
     <ul>
         <li><a href="{{ url_for('pubmed') }}">PubMed Search</a> - Handy PubMed search with direct download links</li>
         <li><a href="{{url_for('pubchem')}}">PubChem Search</a> - Get Compound SMILES</li>
         <li>Qrious App - You can enter a question for a set of papers (e.g. ChemRxiv preprints) and it uses AI to answer it for each individual paper based on their abstract</li>
     </ul>
 
+    <h3>Analyse</h3>
+    <ul>
+        <li><a href="{{ url_for('propalert') }}">Chemical Properties and Alerts</a> - Find Chemical properties and check structure for alerts.</li>
+        <li><a href="#">Druggability</a> - Classify druggability of a compound using a ML Model.</li>
+    </ul>
+
     <h3>Misc.</h3>
     <ul>
         <li>API - <a href="/docs">Swagger UI</a> or <a href="/redoc">ReDoc</a> - API access for the server</li>
diff --git a/app/templates/mol-characteristics.html b/app/templates/mol-characteristics.html
new file mode 100644
index 0000000..c7fc945
--- /dev/null
+++ b/app/templates/mol-characteristics.html
@@ -0,0 +1,66 @@
+{% extends 'base.html' %}
+{% set active_page = "analyse" %}
+{% block main %}
+    <h1>Chemical Properties and Alerts</h1>
+    <form action="{{ url_for('propalert') }}" method="post" enctype="multipart/form-data">
+        {% include 'flash_messages.html' %}
+        {{ form.csrf_token }}
+        <div class="form-row">
+                {{ form.query.label }}
+                {{ form.query(class="form-control")}}
+        </div>
+        <!--<div class="form-row">
+            {\{ form.modelSelection.label }}
+            {\{ form.modelSelection(class="form-control")}}
+        </div>-->
+        <br>
+        <div class="form-row">
+            <button type="submit" class="btn btn-primary">Search</button>
+        </div>
+    </form>
+
+    {% if complete %}
+      <br>
+        <h3>Properties</h3>
+
+        <table class="table table-dark">
+          <thead>
+            <tr>
+              <th scope="col">Property</th>
+              <th scope="col">Value</th>
+            </tr>
+          </thead>
+        {% for x in prop %}
+          <tbody>
+            <tr>
+              <th scope="row">{{x}}</th>
+              <td>{{prop[x]}}</td>
+            </tr>
+          </tbody>
+        {% endfor %}
+      </table>
+
+      {% if perfect %}
+        <h3>No alerts for the given compound.</h3>
+      {% endif %}
+
+        <div class="card-deck row-cols-2">
+        {% for x in range(result|length) %}
+
+        <div class="card" style="width: 18rem;">
+          <div class="card-img-top">
+            {{result[x]["SVG"] | safe }}
+          </div>
+          <div class="card-body">
+            <h5 class="card-title">{{result[x]["Name"]}}</h5>
+            <p class="card-text">{{result[x]["Description"]}}</p>
+            <a href="#" class="btn btn-primary">Read Paper</a>
+          </div>
+        </div>
+        {% endfor %}
+        </div>
+    {% endif %}
+
+    
+
+{% endblock %}
\ No newline at end of file