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