Forward reaction prediction

renkin-forward applies the reversible template set to known reactants. It is a deterministic, template-based check: it does not infer catalysts, conditions, yield, or experimental success.

cargo run --release -p renkin-forward -- \
  predict --reactants "Oc1ccccc1C(=O)O" "CCO" --report --max-results 5

Add --templates templates.smi to load extracted SMIRKS alongside the embedded rules. Missing, unreadable, or empty template files fail before prediction.

Choose an output

Without --report, predict returns a compact JSON array of {template, products, weight}. Several templates can legitimately emit the same products; weight only ranks template output and is not a probability.

With --report, it returns a versioned ForwardPredictionReport with merged candidates, source template provenance, deterministic rank, bounds, and warnings. Prefer this format when saving results or comparing runs.

Validate a route

renkin-forward validate \
  --route-json '{"steps":[...]}' \
  --templates templates.smi \
  --max-results 5

Each supplied retrosynthetic step is replayed forward against the bounded template set. A matching product is a structural replay result, not a claim about reaction conditions or laboratory viability. A template with no usable forward representation remains explicitly not evaluable rather than passing.

Reproducible use

Pin the binary version, template file hash, input reactant order, and --max-results. Preserve the report form for provenance. For route-level audit, stock policy, and evidence receipts, use renkin audit-route after the forward check.