maybe use some molecular standardization procedure before modeling

[UnixJunkie]

Molecules for model training and before predictions (with a trained model) should be prepared in the same way.
Maybe you can use one of those open source ones:

• rdkit.Chem.MolStandardize
• https://github.com/flatkinson/standardiser

If you want me to review the English version of the book one day, just contact me.