task-featurization

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

a molecular descriptor calculator

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

Universal cheminformatics toolkit, utilities and database search tools

Open Drug Discovery Toolkit

Subpocket-based fingerprint for kinase pocket comparison

The Chemistry Development Kit

Some useful RDKit functions

3D pharmacophore signatures and fingerprints

Molecular Processing Made Easy.

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).

molfeat - the hub for all your molecular featurizers

Message Passing Neural Networks for Molecule Property Prediction

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

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

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

A Python library for structural cheminformatics