task-featurization

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

3D pharmacophore signatures and fingerprints

Open Drug Discovery Toolkit

Some useful RDKit functions

The Chemistry Development Kit

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

Subpocket-based fingerprint for kinase pocket comparison

a molecular descriptor calculator

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

Universal cheminformatics toolkit, utilities and database search tools

Message Passing Neural Networks for Molecule Property Prediction

molfeat - the hub for all your molecular featurizers

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.

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

A Python library for structural cheminformatics

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Molecular Processing Made Easy.