better error checking and xlsx->tsv

ChemID.py

@@ -33,9 +33,11 @@ from rdkit.Chem import Descriptors,Descriptors3D,Draw,Crippen
 db = chemicals.identifiers.get_pubchem_db()
 db.load('custom_chemicals_db.tsv')
 ## load experimental and predicted properties
-dfmp_expt = pd.read_excel('PHYSPROP_MP_data.xlsx')
+#dfmp_expt = pd.read_excel('PHYSPROP_MP_data.xlsx')
+dfmp_expt = pd.read_csv('PHYSPROP_MP_data.tsv', sep='\t')
 #dfmp_pred = pd.read_excel('DSSTOX_MP_pred_data.xlsx')
-df_pred = pd.read_excel('Comptox_pred_data.xlsx')
+#df_pred = pd.read_excel('Comptox_pred_data.xlsx')
+df_pred = pd.read_csv('Comptox_pred_data.tsv', sep='\t')
 
 def ResolveChemical(chemName, IDtype):
 
@@ -1046,7 +1048,7 @@ def getLogP(cas,mol):
         if sum(mask):
             LogP = float(df_pred[mask]['OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED'])
             LogP_origin = 'pred'
-    if LogP is None and mol:
+    if pd.isna(LogP) and mol:
         LogP = Crippen.MolLogP(mol)
         LogP_origin = 'calc'
     return LogP, LogP_origin

Comptox_pred_data.tsv

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f40a87a423f3d3cf4662ac21fda9ec13f3ca46d40d319c4d7acf0992386f4838
+size 23524153

PHYSPROP_MP_data.tsv

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a076dc715c14055e872256fd9bb7fff1e8c860e022b1b0cef559cb56e872a2f4
+size 131440

exposure_module/exposure.py

@@ -28,12 +28,15 @@ def exp_post():
 
     if MW < 100.:
         MW = SigFigs(MW, 6)
-        LogP = SigFigs(LogP, 6)
+        if LogP is np.nan or LogP is None:
+            LogP = 'Not found'
+        else:
+            LogP = SigFigs(LogP, 6)
         if rho:
             rho = SigFigs(rho, 4)
         else:
             rho = 'Not found'
-        if mp is None:
+        if mp is np.nan or mp is None:
             mp = 'Not found'
         return render_template('MwError.html', chemName=chemName, MW=MW, LogP=LogP, rho=rho, mp=mp, iupac=iupac, cas=cas, smiles=smiles, molImage=molImage)
 
@@ -73,12 +76,15 @@ def exp_post():
     MOS = SigFigs(MOS, 2)
     diff = SigFigs(diff, 2)
     MW = SigFigs(MW, 6)
-    LogP = SigFigs(LogP, 6)
+    if LogP is np.nan or LogP is None:
+        LogP = 'Not found'
+    else:
+        LogP = SigFigs(LogP, 6)
     if rho:
         rho = SigFigs(rho, 4)
     else:
         rho = 'Not found'
-    if mp is None:
+    if mp is np.nan or mp is None:
         mp = 'Not found'
 
     # Generate the rate plot using matplotlib