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f713a6a
1
Parent(s):
b622897
Update app.py
Browse files
app.py
CHANGED
@@ -254,7 +254,10 @@ def predict_single(smile,PE,EA,DCM,MeOH,Et20):
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config = parse_args()
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config.add_dipole = False
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eluent_sum=PE+EA+DCM+MeOH+Et20
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-
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X_test=get_data_from_smile(smile,eluent_list)
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Model = Model_ML(config,X_test)
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Rf=Model.get_Rf()
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config = parse_args()
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config.add_dipole = False
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eluent_sum=PE+EA+DCM+MeOH+Et20
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if eluent_sum==0:
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eluent_list=[PE/eluent_sum,EA/eluent_sum,DCM/eluent_sum,MeOH/eluent_sum,Et20/eluent_sum]
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else:
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eluent_list=[0,0,0,0,0]
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X_test=get_data_from_smile(smile,eluent_list)
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Model = Model_ML(config,X_test)
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Rf=Model.get_Rf()
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