domain-cheminformatics

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

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

Some useful RDKit functions

Molecule Validation and Standardization

Molsystem provides a general class for handling molecular and periodic systems

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Parameter/topology editor and molecular simulator

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).

Molecular Processing Made Easy.

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

ChEMBL database structure pipelines

Web-based molecule sketcher

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A tool for retrosynthetic planning

Official Python client for accessing ChEMBL API

Universal cheminformatics toolkit, utilities and database search tools