find_atom_mapping#
- find_atom_mapping(mol1, mol2)[source]#
Find a mapping between atom indices of two molecules based on element symbols and connectivity.
- Parameters:
mol1 (rdkit.Chem.rdchem.Mol) – The original RDKit molecule.
mol2 (rdkit.Chem.rdchem.Mol) – The target RDKit molecule to map onto.
- Returns:
A dictionary mapping atom indices from mol1 to atom indices in mol2.
- Return type:
dict
- Raises:
ValueError – If the number of atoms or atom environments do not match between the molecules.