woshixuhao commited on
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6233420
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1 Parent(s): 02bb077

Update app.py

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Files changed (1) hide show
  1. app.py +19 -18
app.py CHANGED
@@ -20,24 +20,6 @@ import wget
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  import warnings
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  import gradio as gr
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  warnings.filterwarnings("ignore")
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- theme = gr.themes.Monochrome(
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- primary_hue="indigo",
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- secondary_hue="blue",
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- neutral_hue="slate",
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- )
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- model_card = f"""
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- ## Description\n
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- It is a app for predicting Rf values of a compound under given eluents in TLC.\n
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- input: smiles of one compounds, such as CC(OCC)=O; \n
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- the ratio of five solvents (example: 20 1 0 0 0 for PE:EA=20:1)\n
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- output: the predicted Rf value.\n
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-
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- ## Citation\n
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- Welcome to cite our work:\n
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- H. Xu, J. Lin, Q. Liu, Y. Chen, J. Zhang, Y. Yang, M.C. Young, Y. Xu, D. Zhang, F. Mo
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- High-throughput discovery of chemical structure-polarity relationships combining automation and machine-learning techniques
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- Chem (2022), pp. 1-13, 10.1016/j.chempr.2022.08.008
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- """
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  Eluent_smiles=['CCCCCC','CC(OCC)=O','C(Cl)Cl','CO','CCOCC']
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  def parse_args():
@@ -282,6 +264,25 @@ def predict_single(smile,PE,EA,DCM,MeOH,Et20):
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  return Rf[0]
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  if __name__=='__main__':
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  with gr.Blocks(theme=theme) as demo:
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  gr.Markdown('''
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  <div>
 
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  import warnings
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  import gradio as gr
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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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  def parse_args():
 
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  return Rf[0]
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  if __name__=='__main__':
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+ theme = gr.themes.Monochrome(
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+ primary_hue="indigo",
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+ secondary_hue="blue",
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+ neutral_hue="slate",
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+ )
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+ model_card = f"""
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+ ## Description\n
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+ It is a app for predicting Rf values of a compound under given eluents in TLC.\n
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+ input: smiles of one compounds, such as CC(OCC)=O; \n
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+ the ratio of five solvents (example: 20 1 0 0 0 for PE:EA=20:1)\n
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+ output: the predicted Rf value.\n
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+
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+ ## Citation\n
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+ Welcome to cite our work:\n
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+ H. Xu, J. Lin, Q. Liu, Y. Chen, J. Zhang, Y. Yang, M.C. Young, Y. Xu, D. Zhang, F. Mo
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+ High-throughput discovery of chemical structure-polarity relationships combining automation and machine-learning techniques
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+ Chem (2022), pp. 1-13, 10.1016/j.chempr.2022.08.008
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+ """
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+
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  with gr.Blocks(theme=theme) as demo:
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  gr.Markdown('''
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  <div>