tune_mcs

nvmolkit.autotune.tune_mcs(

mols: Sequence[Mol],

pairs: Sequence[Sequence[int]],

*,

atom_compare: str = 'elements',

bond_compare: str = 'order',

match_valences: bool = False,

match_formal_charge: bool = False,

ring_matches_ring_only: bool | None = None,

atom_ring_matches_ring_only: bool | None = None,

bond_ring_matches_ring_only: bool | None = None,

timeout_seconds: int = 0,

gpuIds: Iterable[int] | None = None,

calibration_set: Iterable[int] | None = None,

calibration_fraction: float = 0.1,

calibration_max_size: int = 2000,

target_seconds_per_trial: float = 10.0,

n_trials: int = 30,

search_space_overrides: dict[str, Any] | None = None,

cpu_budget: int | None = None,

sampler: Any = None,

seed: int | None = None,

verbose: bool = False,

) → TuneResult

Tune MCSConfig for an explicit-pair, GPU-required MCS workload.

Search semantics are fixed across trials; only execution settings in MCSConfig are tuned. calibration_set contains indices into pairs.