chem.calculate_mcs()

Calculate Maximum Common Substructure (MCS) for a list of molecules.

Usage

Source

chem.calculate_mcs(
    mols, threshold=None, ring_matches_ring_only=False, timeout=None
)

Uses RDKit’s FindMCS algorithm with flexible atom and bond matching.

Parameters

mols: list

Mol objects.

threshold: float | None = None

None. Default is None.

ring_matches_ring_only: bool = False

False. Default is False.

timeout: int | None = None

None. Default is None.

Returns

rdFMCS.MCSResult

MCS result object containing the common substructure.