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1.1.5

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@Gnpd Gnpd released this 12 Mar 07:26
· 15 commits to main since this release

Add solvent classification counts to HSPResult

HSPResult now exposes n_solvents_in, n_solvents_out, n_total, n_wrong_in (false positives), and n_wrong_out (false negatives).
Stats are computed in HSPEstimator.score() and work for both single- and double-sphere models. Updated repr, HTML display, tests, and documentation accordingly.