woshixuhao commited on
Commit
f713a6a
·
1 Parent(s): b622897

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +4 -1
app.py CHANGED
@@ -254,7 +254,10 @@ def predict_single(smile,PE,EA,DCM,MeOH,Et20):
254
  config = parse_args()
255
  config.add_dipole = False
256
  eluent_sum=PE+EA+DCM+MeOH+Et20
257
- eluent_list=[PE/eluent_sum,EA/eluent_sum,DCM/eluent_sum,MeOH/eluent_sum,Et20/eluent_sum]
 
 
 
258
  X_test=get_data_from_smile(smile,eluent_list)
259
  Model = Model_ML(config,X_test)
260
  Rf=Model.get_Rf()
 
254
  config = parse_args()
255
  config.add_dipole = False
256
  eluent_sum=PE+EA+DCM+MeOH+Et20
257
+ if eluent_sum==0:
258
+ eluent_list=[PE/eluent_sum,EA/eluent_sum,DCM/eluent_sum,MeOH/eluent_sum,Et20/eluent_sum]
259
+ else:
260
+ eluent_list=[0,0,0,0,0]
261
  X_test=get_data_from_smile(smile,eluent_list)
262
  Model = Model_ML(config,X_test)
263
  Rf=Model.get_Rf()