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Add sort_reactants option to ReactionEnumerator - #7
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mattball30 wants to merge 3 commits into
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mattball30 wants to merge 3 commits into
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Lets callers keep the input order of reactants in results instead of sorting them, so a deterministic reactant order can be passed through. Defaults to True, so existing behaviour is unchanged. Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
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Summary
Adds a
sort_reactantsargument (defaultTrue) toReactionEnumerator. Currentlyreactant_aandreactant_bof eachReactionResultare always the two input SMILES in sorted order. Withsort_reactants=False, they keep the order of the input pair, so a caller can supply reactants in a deterministic order.Changes
sort_reactantsis accepted byenumerate_pair,products_for_pair,enumerate_pairsandenumerate_pairs_lazy._enumerate_pair_from_mols,_enumerate_pair_from_keys,_process_chunkand the parallel worker functions (_worker_run_pair,_worker_run_pairs_batch), so serial and parallel runs behave the same.enumerate_pair,enumerate_pairs(serial and parallel) andenumerate_pairs_lazy. Thesubmitspy in an existing test now forwards the extra argument.[Unreleased], and anAUTHORS.mdupdate.Compatibility
The default is
True, so existing behaviour is unchanged. Products and template order are not affected by this option.Testing
The full test suite passes (155 tests).