domains / families / science / retrosynthesis

retrosynthesis

separate

Performs retrosynthetic planning using AiZynthFinder (template-based MCTS), maintained or version-pinned template-free models, ASKCOS, and emerging RetroSynFormer with explicit handling of route scoring, configurable MCTS rewards, building-block availability, and forward-prediction checks. Use when assessing synthetic feasibility of generated or selected molecules, planning multi-step syntheses, building synthesis-aware design pipelines, or screening libraries for retro-route feasibility.

When to use

• assessing synthetic feasibility of generated or selected molecules
• planning multi-step syntheses
• building synthesis-aware design pipelines
• screening libraries for retro-route feasibility
• validating generated routes via forward prediction
• cost-aware synthesis planning
• disconnection-aware design
• patent-aware route planning

When not to use

• experimental validation of synthesis routes
• forward reaction enumeration
• generative molecular design without feasibility checks

Skill page

Source