Update sampling algorithm #253
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…x intensity before selecting least resampled pair.
…quency, it cannot be predicted what the maximum save value is, it will break anyway after and it is generally faster to just run it than calculating the bin contents)
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| self.val_spectra_per_inchikey = 1 | ||
| self.random_seed: Optional[int] = None | ||
| self.max_pair_resampling = 1 | ||
| self.max_pair_resampling = 10000 |
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@florian-huber Basically meant as infinite. As in there is no max. I noticed that the amount of resampling was never a lot. And any maximum imposed, could have quite bad effect on the balance of pairs selection. I will share the analysis that came to this conclusion later today.
florian-huber
approved these changes
Nov 8, 2024
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Added a max inchikey sampling as setting
To make it a bit more consistent I changed average_pairs_per_bin to average_inchikey_sampling_count