task-featurization

Universal cheminformatics toolkit, utilities and database search tools

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

3D pharmacophore signatures and fingerprints

The Chemistry Development Kit

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

a molecular descriptor calculator

Open Drug Discovery Toolkit

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

Some useful RDKit functions

Subpocket-based fingerprint for kinase pocket comparison

A Python library for structural cheminformatics

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

molfeat - the hub for all your molecular featurizers

Message Passing Neural Networks for Molecule Property Prediction

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).

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