drugforge.alchemy.alchemize.calc_mcs_residuals
- drugforge.alchemy.alchemize.calc_mcs_residuals(mol1: rdkit.Chem.rdchem.Mol, mol2: rdkit.Chem.rdchem.Mol) tuple[int, int][source]
Subtract the MCS from two molecules and return the number of heavy atoms remaining after removing the MCS from both
- Args:
mol1 (Mol): RDKit molecule object mol2 (Mol): RDKit molecule object
- Returns:
tuple[int, int]: Number of heavy atoms remaining in mol1 and mol2 after removing MCS