Paste a product SMILES or draw a target to load cached retrosynthesis predictions and compare recorded reactant sets.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytRDS, 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 ChemrytRDS Does
ChemrytRDS combines cached retrosynthesis route retrieval with a browser-side reaction analyzer. It can parse reaction SMILES into reactants, agents, and products, calculate descriptor panels, and generate role-based pharmacophore interpretations.
Draw or paste reaction SMILES and split them into reactants, agents, and products.
Review reaction validity, product properties, reactant properties, and pharmacophore-style role summaries.
Quick Workflow
- Choose whether you are exploring a product retrosynthesis route or analyzing a complete reaction SMILES.
- For retrosynthesis, paste or draw the target molecule, then set retrieval options and run the route lookup.
- Review route overview, routes, steps, comparison tabs, and recorded reactant sets.
- For reaction analysis, paste a reaction SMILES using reactants>agents>products or reactants>>products syntax.
- Analyze the reaction and review fragment sections for reactants, agents, products, descriptors, and interpretation.
- Use the output to compare reaction candidates, but keep experimental feasibility and data provenance in view.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Target route search | Structure editor, pasted product SMILES, molecule summary, retrieval options, run overview, and route result tabs. | Use for retrosynthesis record lookup. |
| Reaction SMILES | Ketcher editor, input syntax, paste/clear controls, and atom-mapped reaction support. | Use to analyze complete reactions. |
| Interpretation | Validity, properties, pharmacophore profile, reactant comparison, and role-based sections. | Use to compare reaction components and products. |
Tutorial Notes
- Use product-only input for retrosynthesis retrieval and full reaction SMILES for reaction analyzer mode.
- Check parsing first; a misplaced greater-than separator can move agents or products into the wrong role.
- Review invalid fragments separately instead of treating the full reaction output as failed.
- Use cached route matches as historical guidance, not as proof that a route will work under your exact conditions.
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| RDS ONNX prediction models | Classification, regression, and pharma-oriented property outputs for reaction/product review. | The module includes ONNX artifacts named classification_model.onnx, regression_model.onnx, and pharma_model.onnx with JSON scaler files. |
| Cached retrosynthesis route retrieval | Route examples, recorded reactant sets, and route detail review. | Retrosynthesis views use cached/offline route records and retrieval logic rather than a live trained route-generation model in the Tutorial reference. |
Good Practice
Reaction and route outputs are decision support. Confirm feasibility with literature, reagent compatibility, safety review, availability, and experimental validation.
Reference Used
This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytRDS.