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aizynthfinder

A tool for retrosynthetic planning

askcos

Software package for computer aided synthesis planning

askcos-core

Python package for the ASKCOS platform for prediction of chemical reactivity

askcos-data

Data and model repository for the ASKCOS application

askcos-deploy

Deployment scripts and utilities for the ASKCOS web application

askcos-site

Web application for the ASKCOS platform for prediction of chemical reactivity

chemical-retrosynthetic-planning

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop_benchmark

Chemprop benchmarking scripts and data

chemputerconvergence

Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine

retrosynthesismkii

Using neural networks to predict reasonable retrosynthetic steps. Implementation of this paper: https://doi.org/10.1002/chem.201605499

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

solprop_ml

step-wise-chemical-synthesis-prediction

A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction

syntheseus

Benchmarking Chemical Synthesis Planning Algorithms

uvvisml

Predict optical properties of molecules with machine learning.

xagent

An Autonomous LLM Agent for Complex Task Solving