Some useful RDKit functions

Universal cheminformatics toolkit, utilities and database search tools

a molecular descriptor calculator

Descriptor computation(chemistry) and (optional) storage for machine learning

The Chemistry Development Kit

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

3D pharmacophore signatures and fingerprints

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

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

Open Drug Discovery Toolkit

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Molecular Processing Made Easy.

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Message Passing Neural Networks for Molecule Property Prediction

molfeat - the hub for all your molecular featurizers

A package to identify matched molecular pairs and use them to predict property changes.

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows