calculate_mcs

calculate_mcs(mols: list, threshold: float = 0.7, ring_matches_ring_only: bool = False) → MCSResult[source]

Calculate MCS.

Parameters:

mols (list) – List of mols.
threshold (float) – Threshold. Default to 0.7.
ring_matches_ring_only (bool) – Flag to indicate if ring matches ring only. Default to False.

Returns:

A MCS result object.

Return type:

rdFMCS.MCSResult