Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Python package for graph neural networks in chemistry and biology

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

simpleT5 is built on top of PyTorch-lightning⚡️ and Transformers🤗 that lets you quickly train your T5 models.

add-on to plotly which show molecule images on mouseover!

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

ChEMBL database structure pipelines

Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, …

Supporting code for the paper «Generative molecular design in low data regimes»

Useful functions for working with small molecules

PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations

Jupyter active learning annotator widget.