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Update app.py
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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']
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@@ -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/
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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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@@ -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
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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]
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