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Search results for python retrosynthesis

retrosynthesis x

5 search results found

Retroexplainer ⭐ 38

RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

Graphretro ⭐ 29

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

Energy-based modeling of chemical reactions

Multistepretrosynthesisttl ⭐ 8

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

Rxn Reaction Preprocessing ⭐ 8

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

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