A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
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Updated
May 28, 2020 - C++
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
A web application to display the retrosynthetic reaction pathway using FLASK
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
Energy-based modeling of chemical reactions
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
modify original aizynthfinder code for end-user
modify from askcos context recommendition
Asynchronous chemoenzymatic retrosynthesis
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
A repository for evaluating single-step retrosynthesis algorithms
Toolkit for chemical synthesis planning
Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
Retrosynthesis prediction for organic molecules with LocalRetro
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