woshixuhao
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Update app.py
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app.py
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we use RF prediction software in our synthesis work. [Citation 1, Citation 2]\n
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Citation1: H. Xu, J. Lin, D. Zhang, F. Mo, Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network, arxiv:2211.03602\n
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Citation2: https://huggingface.co/spaces/woshixuhao/Chromatographic_Enantioseparation \n
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## Function\n
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Single prediction: predict a compound under a given condition including eluent, flow rate and column type\n
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Column recommendation: give the separation probability of two molecules (especially enantiomers) under all column types\n
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we use RF prediction software in our synthesis work. [Citation 1, Citation 2]\n
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Citation1: H. Xu, J. Lin, D. Zhang, F. Mo, Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network, arxiv:2211.03602\n
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Citation2: https://huggingface.co/spaces/woshixuhao/Chromatographic_Enantioseparation \n
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Business applications require authorization!\n
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## Function\n
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Single prediction: predict a compound under a given condition including eluent, flow rate and column type\n
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Column recommendation: give the separation probability of two molecules (especially enantiomers) under all column types\n
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