Retrosynthesis prediction for organic molecules with LocalRetro
-
Updated
May 30, 2024 - Python
Retrosynthesis prediction for organic molecules with LocalRetro
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
Energy-based modeling of chemical reactions
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
A web application to display the retrosynthetic reaction pathway using FLASK
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C
A repository for evaluating single-step retrosynthesis algorithms
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
The NeoChemSynthWave: Chemistry project.
Asynchronous chemoenzymatic retrosynthesis
modify original aizynthfinder code for end-user
modify from askcos context recommendition
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
Add a description, image, and links to the retrosynthesis topic page so that developers can more easily learn about it.
To associate your repository with the retrosynthesis topic, visit your repo's landing page and select "manage topics."