Speed up pair enumeration - #1
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Template selection previously scanned all ~9.6k templates for every reactant pair. This builds an inverted index from (left_req, right_req) requirement pairs to template indices once at construction, so each pair does O(|keys1| × |keys2|) lookups instead.
Also parses each unique SMILES once per call rather than once per pair occurrence, and ships the parsed Mol objects to parallel workers. Each batch receiving only the molecules it actually references.
Products and their ordering are unchanged. test_equivalent_to_scanning_orders_for_template asserts the index finds exactly what the old scan did across arbitrary key sets.