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Forward retrieval hints

renkin-forward hints analyzes reversible templates against reactants you already know. It does not run a reaction, search a partner catalog, or invent a product molecule.

renkin-forward hints \
  --reactants "Brc1ccccc1" \
  --max-hints 20 \
  --max-matches-per-slot 20 \
  --max-assignments-per-template 200

Supply multiple --reactants values when several known inputs may occupy different template slots. Add --templates templates.smi to analyze extracted templates alongside embedded rules.

Read the report correctly

The versioned ForwardRetrievalHintReport records, for each compatible template:

  • known-reactant slot assignments and bounded match sites;
  • literal query_smarts for each missing partner slot;
  • mapped bond-forming, bond-breaking, and bond-order deltas;
  • product_query_smarts, a query pattern rather than a concrete product;
  • provenance and explicit truncation statistics.

query_smarts and product_query_smarts are the authoritative template constraints. Human-readable required_features, reaction-family labels, and search terms are best-effort aids; they may be incomplete and must not replace the SMARTS when selecting a partner.

Bounds and non-goals

--max-hints, --max-matches-per-slot, and --max-assignments-per-template must be positive. A reported cap means that the result is partial, not that no additional matching template exists.

Hints carry no claim about partner availability, conditions, yield, safety, or experimental success. Use enumeration with an explicit partner library for bounded products, then forward prediction or route audit for structural checking.