Chemformer Retrosynthesis
SMILES input -> 2D/3D preview -> success estimate -> one-step retrosynthesis beams.
Compound Name (auto → SMILES)
{{ loadingName ? 'Searching…' : '→ SMILES' }}
Try:
{{ ex.name }}
SMILES
✓ from PubChem
Beam Size
{{n}}
{{ loading ? loadingMsg : 'Predict' }}
Clear
{{ loadingMsg }}
{{ loadingSec }}s
{{ estimate.risk_level.toUpperCase() }} | P={{ estimate.probability }}
{{ estimate.message }}
- {{ r }}
2D Preview
3D Preview
⛶
{{ error }}
Retrosynthesis Outputs
Beam
Reactants
Log-Likelihood
Valid
{{ r.beam }}
{{ r.reactants_smiles }}
{{ r.log_likelihood }}
{{ r.valid_smiles ? 'Yes' : 'No' }}
{{ group.label }}
{{ c.reactantLabel }}
⛶
{{ c.smiles }}
MW {{ c.descriptors.mw }} | logP {{ c.descriptors.logp }}
HBD/HBA {{ c.descriptors.hbd }}/{{ c.descriptors.hba }} | TPSA {{ c.descriptors.tpsa }}
Energy {{ c.energy_kcal === null ? 'N/A' : c.energy_kcal + ' kcal/mol' }}
✕