Chemical Informatics

RDKitHTML

A collection of cheminformatics and machine-learning software for molecular informatics, written in C++ with Python wrappers.

ChempropPython

A machine learning package implementing message passing neural networks for predicting molecular and reaction properties.

Molecular TransformerPython

A sequence-to-sequence transformer model for predicting chemical reaction pathways (retrosynthesis) with uncertainty calibration.

REINVENTPython

A reinforcement learning framework for de novo drug design that generates novel molecular structures with desired properties.