This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.
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Mar 31, 2021 - Python
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single-step-retrosynthesis
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Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures
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Jun 9, 2023 - Jupyter Notebook
An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding
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Nov 18, 2024 - Python
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