Sketch the target molecule and generate the target identity used for route retrieval.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytRetro, search the molecule in ChemrytIQ by SMILES, InChI, molecule name, or CAS number. Confirm the correct molecule on the ChemrytIQ page, then open the required Chemryt app from that same molecule context so the selected structure is loaded into the app automatically.
What ChemrytRetro Does
ChemrytRetro lets users sketch a target, retrieve ranked mock or offline-generated retrosynthesis routes, compare alternatives, review route steps, and leave feedback for route quality workflows.
Set route search preferences, ranking context, stock/template assumptions, and run controls.
Inspect routes, steps, comparison panels, and feedback tools.
Quick Workflow
- Sketch or load the target molecule in the structure editor.
- Confirm the current molecule summary before running route retrieval.
- Set retrieval options such as route count, route depth, stock assumptions, or scoring preferences when available.
- Run retrosynthesis search and wait for the run overview to update.
- Review route alternatives, step details, route comparison, and any confidence or score notes.
- Record feedback on route quality so future template, stock, or scoring updates can improve the results.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Target | Structure editor and current molecule summary. | Use to define the molecule you want to disconnect. |
| Retrieval | Route options, stock/template sources, scorers, and run overview. | Use to control the search scope. |
| Results | Routes, steps, comparison, review, and feedback. | Use to choose promising routes for deeper evaluation. |
Tutorial Notes
- Begin with a clean target structure; ambiguous salts or mixtures can make route retrieval noisy.
- Compare at least two route candidates before focusing on yield, availability, or step count.
- Check whether starting materials are realistic for your procurement or internal stock context.
- Use route output as a planning hypothesis and verify each transformation against literature and safety constraints.
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Cached/offline retrosynthesis retrieval | Ranked mock or offline-generated route candidates and route comparison. | No deployed live ML route model artifact was found in ChemrytRetro. The module reads cached route data and helper logic for route display, feedback, and comparison. |
Good Practice
Retrosynthesis output should guide route ideation. It does not replace literature review, process chemistry judgment, route scouting, or safety assessment.
Reference Used
This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytRetro.