Chemformer Retrosynthesis Demo

This module supports:

• Input SMILES
• 2D molecular rendering
• 3D molecular rendering
• Data-driven success probability estimation
• Chemformer one-step retrosynthesis with beam outputs

References

1. Irwin, R.; Dimitriadis, S.; He, J.; Bjerrum, E. J. Chemformer: A Pre-Trained Transformer for Computational Chemistry. Mach. Learn.: Sci. Technol. 2022, 3 (1), 015022. https://doi.org/10.1088/2632-2153/ac3ffb

Open-source repositories:

• MolecularAI/Chemformer — Pre-trained BART transformer for retrosynthesis
• MolecularAI/pysmilesutils — SMILES tokenization & utilities