added single dock functionality, added more information

4 files changed, 70 insertions, 9 deletions

diff --git a/app/templates/base.html b/app/templates/base.html
index d116ee3..dcae79c 100644
--- a/app/templates/base.html
+++ b/app/templates/base.html
@@ -68,15 +68,16 @@
                   <div class="col-sm-6 col-md-3 item">
                       <h3>Features</h3>
                       <ul>
-                          <li><a href="#">Dock and Report</a></li>
-                          <li><a href="#">PubMed Search</a></li>
+                          <li><a href="{{ url_for('dock_upload') }}">Dock and Report (Manual)</a></li>
+                          <li><a href="{{ url_for('dock_upload_single') }}">Dock and Report (Automatic)</a></li>
+                          <li><a href="{{ url_for('pubmed') }}">PubMed Search</a></li>
                       </ul>
                   </div>
                   <div class="col-sm-6 col-md-3 item">
                       <h3>Beta Features</h3>
                       <ul>
-                          <li><a href="#">LSTM Generator</a></li>
-                          <li><a href="#">Visualiser</a></li>
+                          <li><a href="{{ url_for('generate') }}">LSTM Generator</a></li>
+                          <li><a href="{{ url_for('visualise') }}">Visualiser</a></li>
                       </ul>
                   </div>
                   <div class="col-md-6 item text">
diff --git a/app/templates/dock_upload_single.html b/app/templates/dock_upload_single.html
new file mode 100644
index 0000000..882675c
--- /dev/null
+++ b/app/templates/dock_upload_single.html
@@ -0,0 +1,43 @@
+{% extends 'base.html' %}
+
+{% block main %}
+    <h2>Enter Your Configuration</h2>
+    <form action="{{ url_for('dock_upload_single') }}" method="post" enctype="multipart/form-data">
+        {% include 'flash_messages.html' %}
+        {{ form.csrf_token }}
+        <div class="form-group">
+            {{ form.description.label }}
+            {{ form.description(class="form-control") }}
+        </div>
+        <div class="form-row">
+            <div class="col">
+            {{ form.pdbID.label }}
+            {{ form.pdbID(class="form-control")}}
+            </div>
+            <div class="col">
+                {{ form.smiles.label }}
+                {{ form.smiles(class="form-control")}}
+            </div>
+            <div class="col">
+                {{ form.name.label }}
+                {{ form.name(class="form-control")}}
+            </div>
+        </div>
+        <div class="form-group">
+            {{ form.email.label }}
+            {{ form.email(class="form-control") }}
+        </div>
+
+        <button class="btn btn-primary">Upload</button>
+    </form>
+    <br>
+    <section>
+        <style>
+            #discovery{
+                height: 40vh;
+            }
+        </style>
+        <div id="discovery"></div>
+        <script src="{{url_for('static',filename='js/discovery.js')}}"></script>
+    </section>
+{% endblock %}
\ No newline at end of file
diff --git a/app/templates/generate.html b/app/templates/generate.html
index 45bbb3b..629a2a3 100644
--- a/app/templates/generate.html
+++ b/app/templates/generate.html
@@ -34,7 +34,7 @@
         <script>
             SmilesDrawer.parse('{{result[0]}}', function(tree) {
                 smilesDrawer.draw(tree, "canvas-{{x}}", "dark", false);
-                console.log(smilesDrawer.draw(tree, "canvas-{{x}}", "light", false))
+                console.log(smilesDrawer.draw(tree, "canvas-{{x}}", "dark", false))
               });
           </script>
         {% endfor %}
diff --git a/app/templates/home.html b/app/templates/home.html
index 541c313..43a84cc 100644
--- a/app/templates/home.html
+++ b/app/templates/home.html
@@ -2,12 +2,29 @@
 
 {% block main %}
     <h2>Curie Web Demo</h2>
-    <p>Dock and Report performs molecular docking using AutoDock Vina, generates visualisations using PyMOL and then finds protein-ligand interactions using PLIP. It then compiles all of this into a PDF report and emails it to you.</p>
+    <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>
     <ul>
-        <li><a href="{{ url_for('dock_upload') }}">Dock and Report</a></li>
-        <li><a href="{{ url_for('status')}}">Job Status</a></li>
-        <li><a href="{{ url_for('generate') }}">Generate</a></li>
+        <li><a href="{{ url_for('dock_upload') }}">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_upload_single') }}">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>
     </ul>
 
+    <h3>Drug Designing</h3>
+    <ul>
+        <li><a href="{{ url_for('generate') }}">Generate</a> - You can use this to generate completely new compounds</li>
+    </ul>
+
+    <h3>Researching</h3>
+    <ul>
+        <li><a href="{{ url_for('pubmed') }}">PubMed Search</a> - Handy PubMed search with direct download links</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>Misc.</h3>
+    <ul>
+        <li><a href="{{ url_for('status')}}">Job Status</a> - Check the job status </li>
+        <li><a href="{{ url_for('visualise')}}">Visualise</a> - Molecular Viewer </li>
+    </ul>
     <img src="{{url_for('static',filename='assets/workingInALaboratory.svg')}}" />
 {% endblock %}
\ No newline at end of file