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c75f477
1
Parent(s):
25cc933
Update app.py
Browse files
app.py
CHANGED
@@ -23,6 +23,7 @@ import pandas as pd
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from matplotlib.backends.backend_agg import FigureCanvasAgg
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import PIL.Image as Image
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import matplotlib.pyplot as plt
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warnings.filterwarnings("ignore")
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Eluent_smiles=['CCCCCC','CC(OCC)=O','C(Cl)Cl','CO','CCOCC']
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@@ -311,6 +312,10 @@ def predict_single(smile,PE,EA,DCM,MeOH,Et20):
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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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return Rf[0]
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def predict_xlsx(file):
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@@ -323,6 +328,11 @@ def predict_xlsx(file):
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file_open = pd.read_csv(file_name)
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file_open['Rf']=Rf
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file_open.to_csv(file_name)
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return file_name
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def get_data_from_smile_compare(smile):
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@@ -395,6 +405,10 @@ def predict_compare(smile_1,smile_2):
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fig1=convert_fig_PIL(fig1)
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fig2=convert_fig_PIL(fig2)
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fig3=convert_fig_PIL(fig3)
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return fig1,fig2,fig3
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from matplotlib.backends.backend_agg import FigureCanvasAgg
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import PIL.Image as Image
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import matplotlib.pyplot as plt
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import pandas as pd
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warnings.filterwarnings("ignore")
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Eluent_smiles=['CCCCCC','CC(OCC)=O','C(Cl)Cl','CO','CCOCC']
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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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history=pd.read_csv('History.csv')
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data = {'TIME': time.strftime('%y-%m-%d-%H-%M', time.localtime(time.time())), 'SMILES_1':smile}
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history.loc[len(history.index)]=data
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history.to_csv('History.csv')
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return Rf[0]
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def predict_xlsx(file):
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file_open = pd.read_csv(file_name)
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file_open['Rf']=Rf
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file_open.to_csv(file_name)
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history=pd.read_csv('History.csv')
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data = {'TIME': time.strftime('%y-%m-%d-%H-%M', time.localtime(time.time()))}
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history.loc[len(history.index)]=data
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history.to_csv('History.csv')
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return file_name
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def get_data_from_smile_compare(smile):
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fig1=convert_fig_PIL(fig1)
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fig2=convert_fig_PIL(fig2)
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fig3=convert_fig_PIL(fig3)
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history=pd.read_csv('History.csv')
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data = {'TIME': time.strftime('%y-%m-%d-%H-%M', time.localtime(time.time())), 'SMILES_1':smile_1,'SMILES_2':smile_2}
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history.loc[len(history.index)]=data
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history.to_csv('History.csv')
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return fig1,fig2,fig3
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