E.g. distance calculation based on fingerprint + threshold
Could be a scalar featurizer (seems most straightforward, use EMD between distributions, normalize by some dummy metric, and average the two distributional distances).
Could be smact_validity, but probably need a way to do a logical AND match (i.e. change structure validity to be a YES/NO on a per-structure basis - also, it's no longer comparing to train+test at that point, it's standalone).
E.g. distance calculation based on fingerprint + threshold
Could be a scalar featurizer (seems most straightforward, use EMD between distributions, normalize by some dummy metric, and average the two distributional distances).
Could be smact_validity, but probably need a way to do a logical AND match (i.e. change structure validity to be a YES/NO on a per-structure basis - also, it's no longer comparing to train+test at that point, it's standalone).
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