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Route Feasibility Diagnostics

synthesizability::diagnose_route_feasibility() converts an existing RouteAssessment and its matching Route into a transparent, versioned report. It does not rerun search or change route ranking.

Report contents

The report keeps the underlying facts separate:

  • completion to independently verified configured stock;
  • structural, directional target-element-accounting, and forward-validation status;
  • route depth and the existing, already-disclaimed route-cost heuristic;
  • evidence and evidence-backed condition coverage;
  • every configured hard failure and policy validation gap;
  • deterministic per-step limiting reasons; and
  • explicit missing-information reason codes.

There is no aggregate numeric feasibility score. The categorical disposition only summarizes whether configured checks rejected the route, whether review is still needed, or whether the available checks support it. It is not a predicted probability of laboratory success. A serialized report carries this interpretation boundary in its interpretation field.

The function recomputes the Synthesizability Kernel route ID and rejects a mismatched (target, route, assessment) tuple, preventing diagnostics from being silently attached to the wrong route.

Research, licence, and patent boundary

The distinction between finding a stock-terminated route and assessing its practical executability is motivated by J. Choe et al., “Retrosynthetic crosstalk between single-step reaction and multi-step planning,” Journal of Cheminformatics 17, 130 (2025), https://doi.org/10.1186/s13321-025-01088-z. The article is distributed under CC BY-NC-ND 4.0. RENKIN does not copy or adapt its text, figures, tables, datasets, source code, metric formula, or model; this module independently projects fields already produced by RENKIN.

The implementation deliberately excludes fragment-frequency dictionaries, molecular-descriptor aggregation, learned synthetic-accessibility models, fragment-density calculations, rewards/penalties, and a combined synthetic- accessibility score. Those exclusions keep it outside the implementation shape described in the reviewed independent claims of WO2021229454A1 and the pending US application US20260100252A1. This is only a preliminary technical screen, not legal advice or an FTO clearance; claim status, family members, territory, and commercial use still require qualified counsel when relevant.