4.1. get_smiles

pharmaforge.labeling.get_smiles.process_files_with_smiles(input_folder: str, output_folder: str, db) → None[source]

Process all HDF5 files in the input folder, adding SMILES notation to each.

Parameters:

  • input_folder (str) – The folder containing the original HDF5 files.

  • output_folder (str) – The folder to save the modified HDF5 files with SMILES notation.

  • db (DataBase) – The database instance containing molecule data.