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RxnLab
Multi-step retrosynthesis
Beta
Enter your target molecule below
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Target Product
(SMILES, name, InChI, InChIKey, or CAS; resolved via PubChem)
Examples:
Chloro-bipyridine nitrile
aspirin
caffeine
CAS 50-78-2
Paracetamol
Model
?
Which single-step retrosynthesis model runs the prediction. Each model has its own architecture and tunable parameters; switching models updates the controls below.
DiffAlign (align-absorbing)
LocalRetro
R-SMILES (RootAligned)
MEGAN
Building-block catalog
?
The set of purchasable molecules the search stops at. A route is "solved" only when every leaf is in the selected catalog, so the catalog choice affects which routes are found.
eMolecules (subset)
Max routes
?
How many distinct synthesis routes to return, in increasing cost order. More routes take slightly longer to describe.
Max route length
?
The deepest the search expands a route (number of reaction steps from product to building blocks). Lower is faster but may miss longer syntheses.
Predict Precursors
Clear