Inverted metals logic to catch low Mw metals

exposure_module/exposure.py

@@ -51,17 +51,18 @@ def exp_post():
         mp = 'Not found'
 
     # metals/ceramics logic
-    if (type(mp) is float or type(mp) is int) and mp > 500.:
-        # assumed to be inorganic (metal or ceramic) if mp > 500
-        # highest melting organic melting in my internal database is 492 C
-        mol = Chem.MolFromSmiles(smiles)
-        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:
+    mol = Chem.MolFromSmiles(smiles)
+    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:
+        if (type(mp) is float or type(mp) is int) and mp > 500.:
+
             # 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')
             MW = 1100.