woshixuhao commited on
Commit
c75f477
·
1 Parent(s): 25cc933

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +14 -0
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']
@@ -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):
@@ -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):
@@ -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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+
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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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