Mass Spectrometry, Tutorial, Python, Data Analysis, Research.
look at some key metadata entries such as smiles, InChIKey and InChIs. Here a bit of code to have a closer look at the InChIKey entries in the imported data: inchikeys = [s.get("inchikey") for s in spectrums] found_inchikeys = np.sum([1 for x in inchikeys if x is not None]) print(f"Found