woshixuhao commited on
Commit
441f7d7
·
1 Parent(s): 41ea5fc

Update app.py

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Files changed (1) hide show
  1. app.py +3 -2
app.py CHANGED
@@ -22,6 +22,7 @@ import gradio as gr
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  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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  warnings.filterwarnings("ignore")
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  Eluent_smiles=['CCCCCC','CC(OCC)=O','C(Cl)Cl','CO','CCOCC']
@@ -461,7 +462,7 @@ if __name__=='__main__':
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  Citation1: 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), 3202–3214, 10.1016/j.chempr.2022.08.008\n
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- Citation2: https://huggingface.co/spaces/woshixuhao/Rf_compare
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  ## Function\n
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  Single predict: predict a compound under a given eluent system\n
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  Batch predict: Upload a .csv file with multiple conditions to conduct batch prediction\n
@@ -482,7 +483,7 @@ if __name__=='__main__':
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  gr.Interface(fn=predict_xlsx,description='please upload a .csv file formatted in the form of the example', inputs="file", outputs="file",examples=[os.path.join(os.path.dirname(__file__),"TLC_1.csv")],cache_examples=True)
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  with gr.Tab("Rf compare"):
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  gr.Interface(fn=predict_compare, inputs=["text", "text"], outputs=["image","image","image"],
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- description='input: smiles of two compounds, such as CC(OCC)=O and CC(C)CCC(NC(C)C)=O\n output: three images that show the Rf curve with different eluent ratios under PE/EA, DCM/MeOH, PE/Et2O system.\n\n')
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  demo.launch()
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  # smile='O=C(OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1)C'
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  # eluent=[0,0.9,0,0,0]
 
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  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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  Citation1: 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), 3202–3214, 10.1016/j.chempr.2022.08.008\n
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+ Citation2: https://huggingface.co/spaces/woshixuhao/Rf_prediction
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  ## Function\n
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  Single predict: predict a compound under a given eluent system\n
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  Batch predict: Upload a .csv file with multiple conditions to conduct batch prediction\n
 
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  gr.Interface(fn=predict_xlsx,description='please upload a .csv file formatted in the form of the example', inputs="file", outputs="file",examples=[os.path.join(os.path.dirname(__file__),"TLC_1.csv")],cache_examples=True)
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  with gr.Tab("Rf compare"):
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  gr.Interface(fn=predict_compare, inputs=["text", "text"], outputs=["image","image","image"],
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+ description='input: smiles of two compounds, such as CC(OCC)=O and CCOCC\n output: three images that show the Rf curve with different eluent ratios under PE/EA, DCM/MeOH, PE/Et2O system.\n\n')
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  demo.launch()
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  # smile='O=C(OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1)C'
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  # eluent=[0,0.9,0,0,0]