retrosynthesis
Here are 19 public repositories matching this topic...
Retrosynthesis prediction for organic molecules with LocalRetro
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May 30, 2024 - Python
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Jun 3, 2024 - Jupyter Notebook
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
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Apr 12, 2024 - Python
Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C
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Apr 9, 2024 - Jupyter Notebook
Toolkit for chemical synthesis planning
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Jun 5, 2024 - Jupyter Notebook
A repository for evaluating single-step retrosynthesis algorithms
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Apr 5, 2024 - Python
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
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Mar 26, 2024 - Python
Asynchronous chemoenzymatic retrosynthesis
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Mar 23, 2024 - Jupyter Notebook
modify from askcos context recommendition
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Jan 4, 2024 - Python
modify original aizynthfinder code for end-user
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Dec 25, 2023 - Python
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
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
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Sep 18, 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
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
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Mar 2, 2021 - Jupyter Notebook
A web application to display the retrosynthetic reaction pathway using FLASK
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Jun 24, 2020 - Python
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
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May 28, 2020 - C++
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