calculate_mcs()

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

Usage

Source

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.