Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
The code in "nbs/02_uspto_data_exploration.ipynb":
gram_smoothed_df = pd.read_csv('../data/uspto/yields_above_smooth_200622.tsv', sep='\t', index_col=0) and milligram_smoothed_df = pd.read_csv('../data/uspto/yields_below_smooth_200622.tsv', sep='\t', index_col=0).
But there is no these two smooth files in the folder taht downloaded from the Box.
The code in "nbs/02_uspto_data_exploration.ipynb":
gram_smoothed_df = pd.read_csv('../data/uspto/yields_above_smooth_200622.tsv', sep='\t', index_col=0)andmilligram_smoothed_df = pd.read_csv('../data/uspto/yields_below_smooth_200622.tsv', sep='\t', index_col=0). But there is no these two smooth files in the folder taht downloaded from the Box.