task-featurization

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

Some useful RDKit functions

Universal cheminformatics toolkit, utilities and database search tools

Subpocket-based fingerprint for kinase pocket comparison

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

Open Drug Discovery Toolkit

The Chemistry Development Kit

3D pharmacophore signatures and fingerprints

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

a molecular descriptor calculator

molfeat - the hub for all your molecular featurizers

Message Passing Neural Networks for Molecule Property Prediction

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

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

A Python library for structural cheminformatics

Python package for graph neural networks in chemistry and biology

A powerful and flexible machine learning platform for drug discovery

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).