Forward enumeration

renkin-forward enumerate explores what an explicit template set can make from one known reactant. It is bounded partner enumeration, not a generative reaction model.

# Unary templates only
renkin-forward enumerate --reactant "Brc1ccccc1" --max-results 5

# Include binary-template partners from a local SMILES file
renkin-forward enumerate \
  --reactant "Brc1ccccc1" \
  --partners partners.smi \
  --max-results 10 \
  --max-partners-per-template 50 \
  --max-combinations 2000

partners.smi contains one SMILES per line; blank lines and # comments are ignored. A missing, unreadable, empty, or entirely malformed partner file is a hard error.

Bounds and output

The command always emits a versioned ForwardEnumerationReport. It records merged candidates, template provenance, warnings, and truncation statistics. The three explicit limits are:

Limit	Meaning
--max-results	Maximum merged candidates returned.
--max-partners-per-template	Maximum library partners tried for each compatible template slot.
--max-combinations	Total template/slot/partner attempts across the run.

All must be positive. A cap is reported; it is never silently interpreted as an exhaustive search. Templates with two or more missing partners are reported as unsupported rather than guessed.

What it does not establish

An enumerated product is a template-compatible structural proposal. It does not provide conditions, catalyst choice, yield, price, availability, or a reaction-success probability. Apply a route audit and explicit stock policy before treating a proposal as a route candidate.

For a direct list of reactants and predicted products, use predict. For partner-free search terms and SMARTS requirements, use retrieval hints.