Documentation and development website for Avogadro2

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

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

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.

ERC PTEROSOR website

pip install analoguesplit

A collection of notebooks and scripts for the prediction of follow-up compounds in

QSARtuna: QSAR model building with the optuna framework

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Python input file generators for Avogadro 2

Searching for structural similarities across billions of molecules in milliseconds

Library for reading and writing chemistry files

TCCM's xTB code

Workflow tools for high-throughput QC calculations

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Chef Mike's Nanome Plugin Cookbook