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)

Computer-aided synthesis planning

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

Energy-based modeling of chemical reactions

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

RetroCast: A Unified Format for Multistep Retrosynthesis

A repository for evaluating single-step retrosynthesis algorithms

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

An Interactive Platform for Visualizing and Comparing Retrosynthetic Routes

Twitter retrosynthesis bot

PydanticAI Agent for chemistry related tasks including the retrosynthesis of chemical compounds.

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

From molecule to manufacturing: retrosynthesis, process engineering, cost estimation, and safety analysis. Pure Python, no RDKit required.

The NeoChemSynthWave: Data project.

This project is an ML-based retrosynthesis tool predicting reactants from chemical structures, with an interactive Streamlit interface for molecule input, visualization, and stepwise reaction exploration.

Organic Synthesis AI Assistant is a desktop application designed for organic chemists to revolutionize how synthesis routes are planned. Powered by cutting-edge AI, this tool assists researchers and scientists in crafting efficient and innovative synthesis strategies for complex molecules.