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The current code source predicted chemical shifts in a nested dictionary. The overuse of dictionaries can result in slow code. We should consider rewriting the code to use pandas dataFrames. Indeed, when reading from an external file, the predicted chemical shifts are stored in a pandas dataFrame. Why not just reference that data, instead of first extracting the data from the dataFrame and storing them in a dictionary.
The text was updated successfully, but these errors were encountered:
The current code source predicted chemical shifts in a nested dictionary. The overuse of dictionaries can result in slow code. We should consider rewriting the code to use pandas dataFrames. Indeed, when reading from an external file, the predicted chemical shifts are stored in a pandas dataFrame. Why not just reference that data, instead of first extracting the data from the dataFrame and storing them in a dictionary.
The text was updated successfully, but these errors were encountered: