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robert.elder commited on Jul 19, 2022

Commit

27cf697

1 Parent(s): 7438734

added metal error page

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Files changed (4) hide show

exposure_module/exposure.py +4 -4
exposure_module/templates/MwError.html +3 -3
exposure_module/templates/exposure_report.html +3 -3
exposure_module/templates/metalError.html +66 -0

exposure_module/exposure.py CHANGED Viewed

@@ -12,7 +12,7 @@ from rdkit.Chem import AllChem as Chem
 polymers, Ap = Polymers()
 # output additional info
-debug = True
 # load the index page for the exposure module
 @blueprint.route('/exposure', methods=['GET'])
@@ -58,9 +58,9 @@ def exp_post():
         natoms = mol.GetNumAtoms()
         if natoms == 1 and smiles != '[C]':
             # only one atom, except for carbon -> assumed metal
-            # for now, just render generic error
-            # TODO output more useful info
-            return render_template('chemError.html')
         else:
             # more than one atom, or carbon -> assumed ceramic
             # TODO say something about what we're doing on report? (e.g. 'detected ceramic, setting MW = 1100')

 polymers, Ap = Polymers()
 # output additional info
+debug = False
 # load the index page for the exposure module
 @blueprint.route('/exposure', methods=['GET'])
         natoms = mol.GetNumAtoms()
         if natoms == 1 and smiles != '[C]':
             # only one atom, except for carbon -> assumed metal
+            #return render_template('chemError.html')
+            return render_template('metalError.html', chemName=chemName, MW=MW, LogP=LogP, rho=rho, mp=mp, iupac=iupac, cas=cas, smiles=smiles, molImage=molImage,
+                                   LogP_origin=LogP_origin, rho_origin=rho_origin, mp_origin=mp_origin)
         else:
             # more than one atom, or carbon -> assumed ceramic
             # TODO say something about what we're doing on report? (e.g. 'detected ceramic, setting MW = 1100')

exposure_module/templates/MwError.html CHANGED Viewed

@@ -45,10 +45,10 @@
       Input ::  {{chemName}} <br> <br>
       IUPAC Name ::  {{iupac}} <br> <br>
       CAS ::  {{cas}} <br> <br>
-      Molecular weight :: {{MW}} <br> <br>
       LogKow :: {{'%0.2f'%LogP|float}}{{LogP_origin}} <br> <br>
-      Density :: {{rho}}{{rho_origin}} <br> <br>
-      Melting point :: {{'%0.1f'%mp|float}}{{mp_origin}} <br> <br>
       SMILES :: {{smiles}}
   </div>
   <div class="column">

       Input ::  {{chemName}} <br> <br>
       IUPAC Name ::  {{iupac}} <br> <br>
       CAS ::  {{cas}} <br> <br>
+      Molecular weight (g/mol) :: {{MW}} <br> <br>
       LogKow :: {{'%0.2f'%LogP|float}}{{LogP_origin}} <br> <br>
+      Density (g/cm<sup>3</sup>) :: {{rho}}{{rho_origin}} <br> <br>
+      Melting point (&deg;C) :: {{'%0.1f'%mp|float}}{{mp_origin}} <br> <br>
       SMILES :: {{smiles}}
   </div>
   <div class="column">

exposure_module/templates/exposure_report.html CHANGED Viewed

@@ -53,10 +53,10 @@
       Input ::  {{chemName}} <br> <br>
       IUPAC Name ::  {{iupac}} <br> <br>
       CAS ::  {{cas}} <br> <br>
-      Molecular weight :: {{MW}} <br> <br>
       LogKow :: {{'%0.2f'%LogP|float}}{{LogP_origin}}<br> <br>
-      Density :: {{rho}}{{rho_origin}}<br> <br>
-      Melting point :: {{'%0.1f'%mp|float}}{{mp_origin}}<br> <br>
       SMILES :: {{smiles}}
   </div>
   <div class="column">

       Input ::  {{chemName}} <br> <br>
       IUPAC Name ::  {{iupac}} <br> <br>
       CAS ::  {{cas}} <br> <br>
+      Molecular weight (g/mol) :: {{MW}} <br> <br>
       LogKow :: {{'%0.2f'%LogP|float}}{{LogP_origin}}<br> <br>
+      Density (g/cm<sup>3</sup>) :: {{rho}}{{rho_origin}}<br> <br>
+      Melting point (&deg;C) :: {{'%0.1f'%mp|float}}{{mp_origin}}<br> <br>
       SMILES :: {{smiles}}
   </div>
   <div class="column">

exposure_module/templates/metalError.html ADDED Viewed

	@@ -0,0 +1,66 @@

+<!DOCTYPE html>
+<html lang="en">
+<head>
+    <meta charset="UTF-8">
+    <title>CHRIS-ChemError</title>
+    <link rel= "stylesheet" type= "text/css" href= "{{ url_for('static',filename='styles.css') }}">
+    <style>
+    * {
+      box-sizing: border-box;
+    }
+    /* Create two equal columns that floats next to each other */
+    .column {
+      float: left;
+      width: 50%;
+      padding: 10px;
+      vertical-align: top;
+      align: center;
+    }
+    /* Clear floats after the columns */
+    .row:after {
+      content: "";
+      display: table;
+      clear: both;
+    }
+    </style>
+</head>
+<img src="{{ url_for('static',filename='images/FDAlogo.png') }}" style="float: left;" height="100"/>
+<img src="{{ url_for('static',filename='images/FDAgraphic.png') }}" style="float: right;"  height="100"/>
+<br clear="all" />
+<body>
+<div style="font-size:5rem;text-align:center"> &#129318; </div>
+<h2> Compound </h2>
+<div class="container">
+<div class="row">
+  <div class="column">
+      Input ::  {{chemName}} <br> <br>
+      IUPAC Name ::  {{iupac}} <br> <br>
+      CAS ::  {{cas}} <br> <br>
+      Molecular weight (g/mol) :: {{MW}} <br> <br>
+      LogKow :: {{'%0.2f'%LogP|float}}{{LogP_origin}} <br> <br>
+      Density (g/cm<sup>3</sup>) :: {{rho}}{{rho_origin}} <br> <br>
+      Melting point (&deg;C) :: {{'%0.1f'%mp|float}}{{mp_origin}} <br> <br>
+      SMILES :: {{smiles}}
+  </div>
+  <div class="column">
+      <img src="{{molImage}}"/>
+  </div>
+</div>
+</div>
+<p style="font-size:2rem;text-align:center">
+    Unfortunately, CHRIS cannot be used for metals.  Please return to the previous page to evaluate
+    a different chemical.
+</p>
+</body>