task-featurization

Universal cheminformatics toolkit, utilities and database search tools

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

Some useful RDKit functions

The Chemistry Development Kit

a molecular descriptor calculator

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

3D pharmacophore signatures and fingerprints

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

Subpocket-based fingerprint for kinase pocket comparison

Open Drug Discovery Toolkit

molfeat - the hub for all your molecular featurizers

Message Passing Neural Networks for Molecule Property Prediction

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 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

Python package for graph neural networks in chemistry and biology

A powerful and flexible machine learning platform for drug discovery

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