• admin
• February 7, 2025
• IT Education
• 0 Comments

Useful groups are assigned with binary indicators, 1 signifies the presence, and zero signifies the absence of the functional groups. Then, the information of the molecules, i.e. canonical SMILES code, IR spectrum array, and practical group labels are saved in a dataframe. Moreover, for our in-house Chemotion dataset of 4175 samples, 441 spectra with excessive baselines and excessive background noise …