Retrosynthesis prediction for organic molecules with LocalRetro
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May 30, 2024 - Python
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retrosynthesis
Here are 13 public repositories matching this topic...
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
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Nov 22, 2023 - Python
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
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Jun 29, 2023 - Python
Energy-based modeling of chemical reactions
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Dec 15, 2022 - Python
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
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Mar 26, 2024 - Python
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
chemistry synthesis transformer-architecture biocatalysis retrosynthesis retrosynthesis-reaction-pathway
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Jul 2, 2024 - Python
A repository for evaluating single-step retrosynthesis algorithms
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Jul 23, 2024 - Python
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
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Sep 18, 2023 - Python
A web application to display the retrosynthetic reaction pathway using FLASK
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Jun 24, 2020 - Python
modify original aizynthfinder code for end-user
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Dec 25, 2023 - Python
The NeoChemSynthWave: Chemistry project.
rdkit chemoinformatics chemical-reactions chemical-compounds retrosynthesis chemical-synthesis rdchiral synthesizability retrosynthetic-analysis synthetic-accessibility synthetic-complexity
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Jul 27, 2024 - Python
modify from askcos context recommendition
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Jan 4, 2024 - Python
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