The Chemistry Development Kit
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
Universal cheminformatics toolkit, utilities and database search tools
Some useful RDKit functions
3D pharmacophore signatures and fingerprints
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Open Drug Discovery Toolkit
Subpocket-based fingerprint for kinase pocket comparison
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.
Python package for graph neural networks in chemistry and biology
A powerful and flexible machine learning platform for drug discovery
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
molfeat - the hub for all your molecular featurizers
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