Smiles

OpenChemPython

A deep learning toolkit for computational chemistry and drug design research with PyTorch backend.

Chemistry Development KitJava

An open-source Java library for cheminformatics and bioinformatics, providing algorithms for molecular representation, analysis, and data processing.

ChemBERTa-2Jupyter Notebook

A collection of BERT-like transformer models pre-trained on chemical SMILES data for drug design and property prediction.

Molecular TransformerPython

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