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Buringskul · Jan 12, 2024 · 9534f87 · 9534f87
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Showing 6 changed files with 105 additions and 48 deletions.
diff --git a/main/graphutils.py b/main/graphutils.py
@@ -3,6 +3,11 @@
 from rdkit.Chem import Draw
 from rdkit.Chem.rdchem import RWMol
 from rdkit.Chem.rdchem import GetPeriodicTable
+from rdkit.Chem.Draw import MolsToGridImage
+from rdkit.Chem.rdFMCS import FindMCS
+from rdkit.Chem.Draw import MolToImage
+import io
+
 import functools
 
 def convertMolecule(molecule):
@@ -152,6 +157,24 @@ def nth_smallest_submolecule(n, submolecules, highlights):
 
     return Chem.MolToSmiles(submol), submol_image, annotated_molecule_image
 
+def two_molecules(ms):
+    ms = ["CCC1CC2C1CN2", "C1CC2C1CC2CF"]
+    ms = list(map(Chem.MolFromSmiles, ms))
+
+    i = Chem.Draw.MolsToGridImage(ms, subImgSize=(1050,1050))
+    imgByteArr = io.BytesIO()
+    i.save(imgByteArr, format=i.format)
+
+
+    r = Chem.rdFMCS.FindMCS(ms)
+    # (i, r)
+    molCmn = MolToImage(r.queryMol, size=(1020,1020))
+    imgByteArr2 = io.BytesIO()
+    molCmn.save(imgByteArr2, format=molCmn.format)
+
+    return imgByteArr.getvalue(), imgByteArr2.getvalue()
+
+
 if __name__ == "__main__":
     m = Chem.MolFromSmiles("CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)O)C(C)C")
     submol = nth_smallest_submolecule(2, *iterate_submolecules(m))

diff --git a/projectApp/templates/projectApp/home.html b/projectApp/templates/projectApp/home.html
@@ -1,11 +1,11 @@
 {% extends 'shared/base.html' %}
 {% block content %}
-
-<head>
-  <meta charset="UTF-8">
-  <meta name="viewport" content="width=device-width, initial-scale=1.0">
-  <link rel="stylesheet" href="https://stackpath.bootstrapcdn.com/bootstrap/4.5.2/css/bootstrap.min.css">
-  <style>
+  <head>
+    <meta charset="UTF-8">
+    <meta name="viewport" content="width=device-width, initial-scale=1.0">
+    <link rel="stylesheet"
+          href="https://stackpath.bootstrapcdn.com/bootstrap/4.5.2/css/bootstrap.min.css">
+    <style>
     body {
       background-color: #d5ebd8;
     }
@@ -44,36 +44,28 @@
       background-color: #2980b9;
       color: #fff;
     }
-  </style>
-  <title>Attractive Page with Buttons</title>
-</head>
-<body>
-
-  <div class="container">
-    <h1 class="text-center">Comparing Subgraphs of Complex Structures</h1>
-    <br><br>
-    <h2 class="text-center">How many structures do you want to compare?</h2>
-    <br>
-
-    <div class="row justify-content-center mt-3">
-      <div class="col-md-6 text-center">
-
-        <a href="{% url 'oneMolecule' %}" class="btn btn-custom btn-lg btn-block" value="1">
-          One structure
-        </a>
-      </div>
-      <div class="col-md-6 text-center">
-        <a href="{% url 'twoMolecules' %}" class="btn btn-custom btn-lg btn-block" value="2">
-          Two structures
-        </a>
+    </style>
+    <title>Attractive Page with Buttons</title>
+  </head>
+  <body>
+    <div class="container">
+      <h1 class="text-center">Comparing Subgraphs of Complex Structures</h1>
+      <h2 class="text-center">How many structures do you want to compare?</h2>
+      <div class="row justify-content-center mt-3">
+        <div class="col-md-6 text-center">
+          <a href="{% url 'oneMolecule' %}"
+             class="btn btn-custom btn-lg btn-block"
+             value="1">One structure</a>
+        </div>
+        <div class="col-md-6 text-center">
+          <a href="{% url 'collectInputTwo' %}"
+             class="btn btn-custom btn-lg btn-block"
+             value="2">Two structures</a>
+        </div>
       </div>
     </div>
-  </div>
-
-  <script src="https://code.jquery.com/jquery-3.5.1.slim.min.js"></script>
-  <script src="https://cdn.jsdelivr.net/npm/@popperjs/[email protected]/dist/umd/popper.min.js"></script>
-  <script src="https://stackpath.bootstrapcdn.com/bootstrap/4.5.2/js/bootstrap.min.js"></script>
-
-</body>
-
-{% endblock %}
+    <script src="https://code.jquery.com/jquery-3.5.1.slim.min.js"></script>
+    <script src="https://cdn.jsdelivr.net/npm/@popperjs/[email protected]/dist/umd/popper.min.js"></script>
+    <script src="https://stackpath.bootstrapcdn.com/bootstrap/4.5.2/js/bootstrap.min.js"></script>
+  </body>
+{% endblock %}
diff --git a/projectApp/templates/projectApp/processedTwo.html b/projectApp/templates/projectApp/processedTwo.html
@@ -0,0 +1,30 @@
+{% extends 'shared/base.html' %}
+{% block content %}
+      <style>
+  img {
+    display: block;
+    margin-left: auto;
+    margin-right: auto;
+    float: left;
+  }
+      </style>
+      <div class="container mt-5">
+            <h1 class="text-center mb-4">Most Significant Subunit of a Complex Structure</h1>
+            <h2>Common molecule structure is: {{ molecular_data }}</h2>
+      </div>
+      <div class ="container">
+            <div class="row">
+                  <div class="col">
+                        <img src="data:image/png;base64,{{ mols }}" width="90%">
+                  </div>
+                  <div class="col">
+                        <img src="data:image/png;base64,{{ common_mol }}" width="90%">
+                  </div>
+            </div>
+      </div>
+      <div class="col-md-6 text-center">
+            <a href="{% url 'twoMolecule' %}"
+               class="btn btn-custom btn-lg btn-block"
+               value="Return">Return</a>
+      </div>
+{% endblock %}
diff --git a/...pp/templates/projectApp/twoMolecules.html → ...App/templates/projectApp/twoMolecule.html b/...pp/templates/projectApp/twoMolecules.html → ...App/templates/projectApp/twoMolecule.html
@@ -2,19 +2,16 @@
 {% block content %}
   <div class="container mt-5">
     <h1 class="text-center mb-4">Compare Subgraphs of Two Complex Structures</h1>
-    <form action="{% url 'collectInputTwo' %}" method="post">
+    <form action="{% url 'twoMolecule' %}" method="post">
       {% csrf_token %}
-
       <div class="form-group">
         <label for="firstMoleculeInput">Enter your first molecule</label>
-        <textarea class="form-control" id="firstMoleculeInput" rows="3"></textarea>
+        <textarea class="form-control" name="firstMoleculeInput" rows="3"></textarea>
       </div>
-
       <div class="form-group">
         <label for="secondMoleculeInput">Enter your second molecule</label>
-        <textarea class="form-control" id="secondMoleculeInput" rows="3"></textarea>
+        <textarea class="form-control" name="secondMoleculeInput" rows="3"></textarea>
       </div>
-
       <button class="btn btn-success btn-lg btn-block" type="submit">Compare Now!</button>
     </form>
   </div>

diff --git a/projectApp/urls.py b/projectApp/urls.py
@@ -6,7 +6,7 @@
 urlpatterns = [
     path("", views.home, name="home"),
     path("oneMolecule/", views.oneMolecule, name="oneMolecule"),
-    path("views.twoMolecules/", views.twoMolecules, name="twoMolecules"),
+    path("twoMolecule/", views.twoMolecule, name="twoMolecule"),
     path("collectDataTwo/", views.collectInputTwo, name="collectInputTwo"),
     path("processDataOne/", views.processDataOne, name="processDataOne")
 ] + static(settings.STATIC_URL, document_root=settings.STATIC_ROOT)
diff --git a/projectApp/views.py b/projectApp/views.py
@@ -7,21 +7,36 @@
 from main.graphutils import convertMolecule
 from main.graphutils import iterate_submolecules
 from main.graphutils import draw_submolecules
+from main.graphutils import two_molecules
 import base64
 
 
+def start(request):
+    return render(request, "projectApp/home.html")
 
 def home(request):
-    return render(request, "projectApp/home.html")
+    return render(request, "projectApp/home.html")  
 
 def oneMolecule(request):
     return render(request, "projectApp/oneMolecule.html")
 
-def twoMolecules(request):
-    return render(request, "projectApp/twoMolecules.html")
+def twoMolecule(request):
+    mol1 =  request.POST.get("firstMoleculeInput")
+    mol2 =  request.POST.get("secondMoleculeInput")
+    # print(mol1, mol2)
+    ms = []
+    ms.append(mol1)
+    ms.append(mol2)
+
+    all_mols = two_molecules(ms) 
+    # print(all_mols)
+    return render(request, "projectApp/processedTwo.html", {
+        "mols": base64.b64encode(all_mols[0]).decode(),
+        "common_mol": base64.b64encode(all_mols[1]).decode(),
+        })
 
 def collectInputTwo(request):
-    return render(request, 'projectApp/twoMolecules.html')
+    return render(request, 'projectApp/twoMolecule.html')
 
 def displayImages(request, mol):
     smallest = nth_smallest_submolecule(1, *iterate_submolecules(mol))