[Rdkit-discuss] Standardizer.standardize() == rdMolStandardize.???

[<ml...@li...>]

Hello,

Recently, I updated some Python code using

from rdkit.Chem.MolStandardize import Standardizer # rdkit <= 
'2023.09.3'

to

from rdkit.Chem.MolStandardize import rdMolStandardize # rdkit >= 
'2024.03.5'

Because after an rdkit fresh install, rdkit was updated and my former 
code
stopped working.

My old code was this:
---
standardizer = Standardizer()
def standardize(preserve_stereo, preserve_taut, mol):
     if preserve_stereo or preserve_taut:
         s_mol = standardizer.standardize(mol)
         # We don't need to get fragment parent, because the charge 
parent is the largest fragment
         s_mol = standardizer.charge_parent(s_mol, skip_standardize=True)
         s_mol = standardizer.isotope_parent(s_mol, 
skip_standardize=True)
         if not preserve_stereo:
             s_mol = standardizer.stereo_parent(s_mol, 
skip_standardize=True)
         if not preserve_taut:
             s_mol = standardizer.tautomer_parent(s_mol, 
skip_standardize=True)
         return standardizer.standardize(s_mol)
     else:
         # standardizer.super_parent(mol): _NOT_ 
standardizer.standardize(mol)
         # which doesn't even unsalt the molecule...
         return standardizer.super_parent(mol)
---

And the new code is:
---
def standardize(preserve_stereo, preserve_taut, mol):
     if preserve_stereo or preserve_taut:
         # We don't need to get fragment parent, because the charge 
parent is the largest fragment
         s_mol = rdMolStandardize.ChargeParent(mol, 
skipStandardize=False)
         s_mol = rdMolStandardize.IsotopeParent(s_mol, 
skipStandardize=True)
         if not preserve_stereo:
             s_mol = rdMolStandardize.StereoParent(s_mol, 
skipStandardize=False)
         if not preserve_taut:
             s_mol = rdMolStandardize.TautomerParent(s_mol, 
skipStandardize=False)
         return s_mol
     else:
         return rdMolStandardize.SuperParent(mol, skipStandardize=False)
---

Which I hope is isofunctional.

The old Standardizer module had a "standardize" method.

Is this method also present in rdMolStandardize?

Has it changed name (e.g. to rdMolStandardize.Cleanup)?

Regards,
Francois.