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David Saylor commited on
Commit
d47d8f8
·
1 Parent(s): 7f77ca2

added error output if Mw < 100 g/mol

Browse files
Files changed (5) hide show
  1. exposure_module/exposure.py +3 -0
  2. exposure_module/templates/MwError.html +63 -0
  3. exposure_module/templates/exposure_index.html +6 -4
  4. functions.py +1 -1
  5. polymers.py +1 -1
exposure_module/exposure.py CHANGED
@@ -26,6 +26,9 @@ def exp_post():
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  if error > 0:
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  return render_template('chemError.html')
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  amount = float(request.form["amount"])
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  mass = float(request.form["mass"])
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  density = float(request.form["density"])
 
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  if error > 0:
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  return render_template('chemError.html')
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+ if MW < 100.:
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+ return render_template('MwError.html', MW=MW, LogP=LogP, iupac=iupac, cas=cas, smiles=smiles, molImage=molImage)
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+
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  amount = float(request.form["amount"])
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  mass = float(request.form["mass"])
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  density = float(request.form["density"])
exposure_module/templates/MwError.html ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ <!DOCTYPE html>
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+ <html lang="en">
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+ <head>
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+ <meta charset="UTF-8">
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+ <title>CHRIS-ChemError</title>
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+ <link rel= "stylesheet" type= "text/css" href= "{{ url_for('static',filename='styles.css') }}">
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+
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+ <style>
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+ * {
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+ box-sizing: border-box;
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+ }
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+
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+ /* Create two equal columns that floats next to each other */
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+ .column {
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+ float: left;
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+ width: 50%;
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+ padding: 10px;
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+ vertical-align: top;
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+ align: center;
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+ }
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+
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+ /* Clear floats after the columns */
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+ .row:after {
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+ content: "";
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+ display: table;
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+ clear: both;
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+ }
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+ </style>
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+
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+ </head>
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+
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+ <img src="{{ url_for('static',filename='images/FDAlogo.png') }}" style="float: left;" height="100"/>
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+ <img src="{{ url_for('static',filename='images/FDAgraphic.png') }}" style="float: right;" height="100"/>
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+ <br clear="all" />
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+
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+ <body>
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+
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+ <div style="font-size:5rem;text-align:center"> &#129318; </div>
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+
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+ <h2> Compound </h2>
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+
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+ <div class="container">
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+ <div class="row">
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+ <div class="column">
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+ IUPAC Name :: {{iupac}} <br> <br>
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+ CAS :: {{cas}} <br> <br>
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+ Molecular weight :: {{MW}} <br> <br>
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+ LogKow :: {{LogP}} <br> <br>
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+ SMILES :: {{smiles}}
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+ </div>
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+ <div class="column">
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+ <img src="{{molImage}}"/>
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+ </div>
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+ </div>
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+ </div>
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+
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+ <p style="font-size:2rem;text-align:center">
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+ Unfortunately, CHRIS cannot be used for chemicals with Mw < 100 g/mol. Please return to the previous page to evaluate
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+ a different chemical.
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+ </p>
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+
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+
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+ </body>
exposure_module/templates/exposure_index.html CHANGED
@@ -54,10 +54,12 @@ For details on how to use CHRIS, please click the information icons next to each
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  <h4 class="modal-title">Bulk chemical</h4>
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  </div>
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  <div class="modal-body">
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- <p><em>Identity</em> - Please enter the chemical name, including CAS # if known. Note that CHRIS is limited to substances
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- with molecular weight between 100 and 1100 g/mol. For compounds with molecular weight > 1100 g/mol, this value
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- can be used for a conservative exposure estimate.
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- <p><em>Molecular weight</em> - Enter the molecular weight of the substance in grams per mole.</p>
 
 
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  <p><em>Amount</em> - Enter the total mass of the substance in the component being evaluated expressed in milligrams.</p>
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  </div>
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  <div class="modal-footer">
 
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  <h4 class="modal-title">Bulk chemical</h4>
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  </div>
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  <div class="modal-body">
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+ <p><em>Identifier type and identifier</em> - Please select the identifier type and enter the chemical identifier.
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+ For example, if the CAS number is known, select CAS from the pull down menu and enter the CAS number in the identifier field.
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+ If the CAS number is unknown, CHRIS can identify the molecular structure through the SMILES code, which can
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+ be found for many chemicals using <a href="https://pubchem.ncbi.nlm.nih.gov">PubChem</a> or generated based on
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+ the molecular structure using tools such as <a href="https://cactus.nci.nih.gov/cgi-bin/osra/index.cgi">OSRA</a>.
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+ Alternatively, CHRIS can attempt to identify the chemical using a common name for the chemical.</p>
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  <p><em>Amount</em> - Enter the total mass of the substance in the component being evaluated expressed in milligrams.</p>
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  </div>
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  <div class="modal-footer">
functions.py CHANGED
@@ -13,7 +13,7 @@ def SigFigs(number, n):
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  def Piringer(Mw, Ap):
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- if Mw > 1100.:
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  Mw = 1100.
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  T = 310.
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  def Piringer(Mw, Ap):
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+ if Mw > 1100.: # if molecule is greater than 1100 g/mol, default to that value as worst case
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  Mw = 1100.
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  T = 310.
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polymers.py CHANGED
@@ -12,7 +12,7 @@ def Polymers():
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  PolyData[4] = ('Polyurethane (polyether)', 11.7)
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  PolyData[5] = ('Polycarbonate', 2.6)
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  PolyData[6] = ('Polyoxymethylene', 8.2)
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- PolyData[7] = ('Poly(methyl methacrylate)', 3)
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  PolyData[8] = ('Acrylonitrile butadiene styrene', 8.2)
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  PolyData[9] = ('Polyether block amide', 11.7)
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  PolyData[10] = ('Polyamide', 2.6)
 
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  PolyData[4] = ('Polyurethane (polyether)', 11.7)
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  PolyData[5] = ('Polycarbonate', 2.6)
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  PolyData[6] = ('Polyoxymethylene', 8.2)
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+ PolyData[7] = ('Poly(methyl methacrylate)', 2.6)
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  PolyData[8] = ('Acrylonitrile butadiene styrene', 8.2)
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  PolyData[9] = ('Polyether block amide', 11.7)
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  PolyData[10] = ('Polyamide', 2.6)