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We currently enforce ring completion in the MCS protocol, we should probably switch to:
def mcs_map_simple(a, b, threshold: float = 0.5, timeout: int = 5, smarts: Optional[str] = None): """Find the MCS map of going from A to B""" params = rdFMCS.MCSParameters() params.BondCompareParameters.CompleteRingsOnly = 0 params.BondCompareParameters.RingMatchesRingOnly = 0 params.AtomCompareParameters.matchValences = 0 params.AtomTyper = CompareDist(threshold=threshold) params.Timeout = timeout if smarts is not None: params.InitialSeed = smarts return rdFMCS.FindMCS([a, b], params)
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We currently enforce ring completion in the MCS protocol, we should probably switch to:
The text was updated successfully, but these errors were encountered: