Retrosynthesis prediction for organic molecules with LocalRetro

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

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

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

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

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

A repository for evaluating single-step retrosynthesis algorithms

Twitter retrosynthesis bot

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

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

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.

modify original aizynthfinder code for end-user

AIChemist 智能化学

The NeoChemSynthWave: Chemistry project.

Asynchronous chemoenzymatic retrosynthesis

modify from askcos context recommendition

A TensorFlow-based Transformer model for predicting reactant molecules in retrosynthesis. This repository includes comprehensive tutorials for beginners to learn neural networks and TensorFlow, enabling users to build and understand advanced sequence-to-sequence models in computational chemistry.