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6233420
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Parent(s):
02bb077
Update app.py
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app.py
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@@ -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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## 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():
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@@ -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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## 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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with gr.Blocks(theme=theme) as demo:
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gr.Markdown('''
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<div>
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