Some useful RDKit functions
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
a molecular descriptor calculator
3D pharmacophore signatures and fingerprints
Universal cheminformatics toolkit, utilities and database search tools
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
The Chemistry Development Kit
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Open Drug Discovery Toolkit
Subpocket-based fingerprint for kinase pocket comparison
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).
A powerful and flexible machine learning platform for drug discovery
Python package for graph neural networks in chemistry and biology
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.
Message Passing Neural Networks for Molecule Property Prediction
molfeat - the hub for all your molecular featurizers
Descriptor computation(chemistry) and (optional) storage for machine learning
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