mlchem.chem.manipulation.neutralise_mol

neutralise_mol(mol: Mol) → Mol

Neutralise an RDKit molecule by removing formal charges.

Based on RDKit’s neutralisation recipe.

Parameters:

mol (rdkit.Chem.rdchem.Mol) – An RDKit molecule object.

Returns:

The neutralised molecule.

Return type:

rdkit.Chem.rdchem.Mol