Draw or load a reaction in Ketcher and sync it to the reaction SMILES input.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytRX, 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 ChemrytRX Does
ChemrytRX analyzes reaction SMILES in the browser, splits reactions into reactants, agents, and products, computes descriptor panels, compares reactants and products, renders charts, and supports templates and similar reaction searches.
Parse reactants, agents, and products, then calculate identity, composition, physicochemical, topology, surface, and pharmacophore summaries.
Review product suggestions, similar reactions, green chemistry metrics, radar charts, and reactant-product delta charts.
Quick Workflow
- Draw a reaction in Ketcher or paste a reaction SMILES using reactants>agents>products or reactants>>products syntax.
- Click Analyze Reaction and confirm the parsed reactant, agent, and product roles.
- Open each fragment role tab and review validation, descriptors, and pharmacophore-style interpretation.
- Use reaction templates when you need a known starting example.
- Review reactant vs product comparison, charts, green chemistry metrics, and similar reactions when available.
- Copy or save the reaction SMILES and interpretation notes for downstream planning.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Input | Ketcher reaction editor, reaction SMILES field, paste, copy, clear, product suggestion, and templates. | Use to define the reaction. |
| Fragments | Reactant, agent, and product tabs with validation and descriptors. | Use to inspect each role independently. |
| Comparison | Property radar, delta bar chart, green chemistry metrics, and similar reactions. | Use to understand how the reaction changes molecular properties. |
Tutorial Notes
- Use explicit agent placement when solvents, catalysts, or reagents should not be treated as reactants.
- Check atom mapping only when it is meaningful for the workflow; unmapped reactions can still be useful for role-level analysis.
- Compare product and reactant descriptors before interpreting pharmacophore changes.
- Use similar reactions as examples, then verify source quality and condition compatibility.
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Reaction parsing and similarity search | Reactant/agent/product splitting, descriptor comparison, templates, and similar-reaction lookup. | No deployed ML artifact was found in ChemrytRX. The module uses reaction parsing, database/search endpoints, descriptor calculations, and cached product-name support. |
Good Practice
ChemrytRX is a planning and interpretation workspace. Confirm reaction feasibility, selectivity, hazards, and scalability experimentally and through literature review.
Reference Used
This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytRX.