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                                            William Guesdon

Updated the Readme and added a notebook generating a new dataset

Wrote a Jupyter notebook with annotated dataset using PaDelPy. The datasets are moved to the Data folder.

Number of molecular descriptors obtained with PaDEL differs from the number of molecules in the molecule.smi file

I obtained 1412 rows myself as can be seen here: https://github.com/wguesdon/beta-lactamase/blob/main/Data_Wrangling_and_EDA.ipynb. I wonder if we could apply the padelpy method row by row via a lambda function?

Number of molecular descriptors obtained with PaDEL differs from the number of molecules in the molecule.smi file

Thank you for sharing, it must have been the same issue for me.